4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine

C266H158N14O2 — CID 163653085

IUPAC4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5c6c7c(ccc8ccc9cccc-4c9c87)ccc6n(-c4ccccc4)c5c3)cc2)cc1.c1ccc(-c2nc(-n3c4cccc5c4c4c6c(ccc7ccc8cccc-5c8c76)ccc43)nc3c2oc2ccccc23)cc1.c1ccc(-c2nc(-n3c4cccc5c4c4c6c(ccc7ccc8cccc-5c8c76)ccc43)nc3oc4ccccc4c23)cc1.c1ccc(N(c2ccccc2)c2cc3c4c5c6c(ccc7ccc8cccc-3c8c76)ccc5n(-c3ccccc3)c4c2)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-n4c5cccc6c5c5c7c(ccc8ccc9cccc-6c9c87)ccc54)cc3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(-n3c4cccc5c4c4c6c(ccc7ccc8cccc-5c8c76)ccc43)cc2)cc1
InChIInChI=1S/C54H34N2.C48H30N2.2C42H26N2.2C40H21N3O/c1-4-11-35(12-5-1)37-23-28-43(29-24-37)55(44-30-25-38(26-31-44)36-13-6-2-7-14-36)45-33-47-46-18-10-15-39-19-20-40-21-22-41-27-32-48-54(52(41)51(40)50(39)46)53(47)49(34-45)56(48)42-16-8-3-9-17-42;1-3-10-36(11-4-1)49(37-12-5-2-6-13-37)38-26-21-31(22-27-38)32-23-28-39(29-24-32)50-42-16-8-15-41-40-14-7-9-33-17-18-34-19-20-35-25-30-43(50)48(47(41)42)46(35)45(34)44(33)40;1-4-12-30(13-5-1)43(31-14-6-2-7-15-31)33-25-35-34-18-10-11-27-19-20-28-21-22-29-23-24-36-42(40(29)39(28)38(27)34)41(35)37(26-33)44(36)32-16-8-3-9-17-32;1-3-10-30(11-4-1)43(31-12-5-2-6-13-31)32-22-24-33(25-23-32)44-36-16-8-15-35-34-14-7-9-27-17-18-28-19-20-29-21-26-37(44)42(41(35)36)40(29)39(28)38(27)34;1-2-8-25(9-3-1)37-39-38(28-11-4-5-15-31(28)44-39)42-40(41-37)43-29-14-7-13-27-26-12-6-10-22-16-17-23-18-19-24-20-21-30(43)36(35(27)29)34(24)33(23)32(22)26;1-2-8-25(9-3-1)38-36-28-11-4-5-15-31(28)44-39(36)42-40(41-38)43-29-14-7-13-27-26-12-6-10-22-16-17-23-18-19-24-20-21-30(43)37(35(27)29)34(24)33(23)32(22)26/h1-34H;1-30H;2*1-26H;2*1-21H
InChIKeyINWRYOPBKIKYAQ-UHFFFAOYSA-N
MW3582.29 g/mol
LogP72.94
Rot. Bonds23

About 4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine

4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine (PubChem CID 163653085) has the molecular formula C266H158N14O2 and a molecular weight of 3582.29 g/mol. Its IUPAC name is 4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine.

Molecular Properties

Compound Name4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine
PubChem CID163653085
Molecular FormulaC266H158N14O2
Molecular Weight3582.29 g/mol
Exact Mass3579.27
IUPAC Name4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5c6c7c(ccc8ccc9cccc-4c9c87)ccc6n(-c4ccccc4)c5c3)cc2)cc1.c1ccc(-c2nc(-n3c4cccc5c4c4c6c(ccc7ccc8cccc-5c8c76)ccc43)nc3c2oc2ccccc23)cc1.c1ccc(-c2nc(-n3c4cccc5c4c4c6c(ccc7ccc8cccc-5c8c76)ccc43)nc3oc4ccccc4c23)cc1.c1ccc(N(c2ccccc2)c2cc3c4c5c6c(ccc7ccc8cccc-3c8c76)ccc5n(-c3ccccc3)c4c2)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-n4c5cccc6c5c5c7c(ccc8ccc9cccc-6c9c87)ccc54)cc3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(-n3c4cccc5c4c4c6c(ccc7ccc8cccc-5c8c76)ccc43)cc2)cc1
InChIInChI=1S/C54H34N2.C48H30N2.2C42H26N2.2C40H21N3O/c1-4-11-35(12-5-1)37-23-28-43(29-24-37)55(44-30-25-38(26-31-44)36-13-6-2-7-14-36)45-33-47-46-18-10-15-39-19-20-40-21-22-41-27-32-48-54(52(41)51(40)50(39)46)53(47)49(34-45)56(48)42-16-8-3-9-17-42;1-3-10-36(11-4-1)49(37-12-5-2-6-13-37)38-26-21-31(22-27-38)32-23-28-39(29-24-32)50-42-16-8-15-41-40-14-7-9-33-17-18-34-19-20-35-25-30-43(50)48(47(41)42)46(35)45(34)44(33)40;1-4-12-30(13-5-1)43(31-14-6-2-7-15-31)33-25-35-34-18-10-11-27-19-20-28-21-22-29-23-24-36-42(40(29)39(28)38(27)34)41(35)37(26-33)44(36)32-16-8-3-9-17-32;1-3-10-30(11-4-1)43(31-12-5-2-6-13-31)32-22-24-33(25-23-32)44-36-16-8-15-35-34-14-7-9-27-17-18-28-19-20-29-21-26-37(44)42(41(35)36)40(29)39(28)38(27)34;1-2-8-25(9-3-1)37-39-38(28-11-4-5-15-31(28)44-39)42-40(41-37)43-29-14-7-13-27-26-12-6-10-22-16-17-23-18-19-24-20-21-30(43)36(35(27)29)34(24)33(23)32(22)26;1-2-8-25(9-3-1)38-36-28-11-4-5-15-31(28)44-39(36)42-40(41-38)43-29-14-7-13-27-26-12-6-10-22-16-17-23-18-19-24-20-21-30(43)37(35(27)29)34(24)33(23)32(22)26/h1-34H;1-30H;2*1-26H;2*1-21H
InChIKeyINWRYOPBKIKYAQ-UHFFFAOYSA-N
XLogP72.94
TPSA120.38 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms282
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003582.29
LogP ≤ 572.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine?
The IUPAC name of 4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine (CID 163653085) is 4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine.
What is the SMILES notation for 4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine?
The canonical SMILES for 4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4c5c6c7c(ccc8ccc9cccc-4c9c87)ccc6n(-c4ccccc4)c5c3)cc2)cc1.c1ccc(-c2nc(-n3c4cccc5c4c4c6c(ccc7ccc8cccc-5c8c76)ccc43)nc3c2oc2ccccc23)cc1.c1ccc(-c2nc(-n3c4cccc5c4c4c6c(ccc7ccc8cccc-5c8c76)ccc43)nc3oc4ccccc4c23)cc1.c1ccc(N(c2ccccc2)c2cc3c4c5c6c(ccc7ccc8cccc-3c8c76)ccc5n(-c3ccccc3)c4c2)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-n4c5cccc6c5c5c7c(ccc8ccc9cccc-6c9c87)ccc54)cc3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(-n3c4cccc5c4c4c6c(ccc7ccc8cccc-5c8c76)ccc43)cc2)cc1.
What is the InChIKey of 4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine?
The InChIKey is INWRYOPBKIKYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2.C48H30N2.2C42H26N2.2C40H21N3O/c1-4-11-35(12-5-1)37-23-28-43(29-24-37)55(44-30-25-38(26-31-44)36-13-6-2-7-14-36)45-33-47-46-18-10-15-39-19-20-40-21-22-41-27-32-48-54(52(41)51(40)50(39)46)53(47)49(34-45)56(48)42-16-8-3-9-17-42;1-3-10-36(11-4-1)49(37-12-5-2-6-13-37)38-26-21-31(22-27-38)32-23-28-39(29-24-32)50-42-16-8-15-41-40-14-7-9-33-17-18-34-19-20-35-25-30-43(50)48(47(41)42)46(35)45(34)44(33)40;1-4-12-30(13-5-1)43(31-14-6-2-7-15-31)33-25-35-34-18-10-11-27-19-20-28-21-22-29-23-24-36-42(40(29)39(28)38(27)34)41(35)37(26-33)44(36)32-16-8-3-9-17-32;1-3-10-30(11-4-1)43(31-12-5-2-6-13-31)32-22-24-33(25-23-32)44-36-16-8-15-35-34-14-7-9-27-17-18-28-19-20-29-21-26-37(44)42(41(35)36)40(29)39(28)38(27)34;1-2-8-25(9-3-1)37-39-38(28-11-4-5-15-31(28)44-39)42-40(41-37)43-29-14-7-13-27-26-12-6-10-22-16-17-23-18-19-24-20-21-30(43)36(35(27)29)34(24)33(23)32(22)26;1-2-8-25(9-3-1)38-36-28-11-4-5-15-31(28)44-39(36)42-40(41-38)43-29-14-7-13-27-26-12-6-10-22-16-17-23-18-19-24-20-21-30(43)37(35(27)29)34(24)33(23)32(22)26/h1-34H;1-30H;2*1-26H;2*1-21H.
What are the key properties of 4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine?
4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine has a molecular weight of 3582.29 g/mol, XLogP of 72.94, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-N,N-diphenylaniline;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[4-(18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-18-yl)phenyl]-N,N-diphenylaniline;18-phenyl-N,N-bis(4-phenylphenyl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine;N,N,18-triphenyl-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-21-amine is sourced from PubChem (CID 163653085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).