N,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine

C138H85N5O2S2 — CID 165021417

IUPACN,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine
SMILESc1ccc(N(c2ccc3c(ccc4c5sc6ccccc6c5c5ccccc5c34)c2)c2cccc3oc4ccccc4c23)cc1.c1ccc(N(c2ccc3c(ccc4ccc5ccc6c7ccccc7oc6c5c43)c2)c2cccc3c4ccccc4n(-c4ccccc4)c23)cc1.c1ccc(N(c2ccc3c(ccc4ccc5ccc6c7ccccc7sc6c5c43)c2)c2cccc3c4ccccc4n(-c4ccccc4)c23)cc1
InChIInChI=1S/C48H30N2O.C48H30N2S.C42H25NOS/c2*1-3-12-34(13-4-1)49(43-20-11-18-40-38-16-7-9-19-42(38)50(47(40)43)35-14-5-2-6-15-35)36-27-29-37-33(30-36)25-24-31-22-23-32-26-28-41-39-17-8-10-21-44(39)51-48(41)46(32)45(31)37;1-2-11-27(12-3-1)43(35-17-10-19-37-41(35)32-15-6-8-18-36(32)44-37)28-22-24-29-26(25-28)21-23-34-39(29)30-13-4-5-14-31(30)40-33-16-7-9-20-38(33)45-42(34)40/h2*1-30H;1-25H
InChIKeyLFGRESDXIWKTKN-UHFFFAOYSA-N
MW1909.37 g/mol
LogP40.58
Rot. Bonds11

About N,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine

N,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine (PubChem CID 165021417) has the molecular formula C138H85N5O2S2 and a molecular weight of 1909.37 g/mol. Its IUPAC name is N,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine.

Molecular Properties

Compound NameN,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine
PubChem CID165021417
Molecular FormulaC138H85N5O2S2
Molecular Weight1909.37 g/mol
Exact Mass1907.61
IUPAC NameN,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine
SMILESc1ccc(N(c2ccc3c(ccc4c5sc6ccccc6c5c5ccccc5c34)c2)c2cccc3oc4ccccc4c23)cc1.c1ccc(N(c2ccc3c(ccc4ccc5ccc6c7ccccc7oc6c5c43)c2)c2cccc3c4ccccc4n(-c4ccccc4)c23)cc1.c1ccc(N(c2ccc3c(ccc4ccc5ccc6c7ccccc7sc6c5c43)c2)c2cccc3c4ccccc4n(-c4ccccc4)c23)cc1
InChIInChI=1S/C48H30N2O.C48H30N2S.C42H25NOS/c2*1-3-12-34(13-4-1)49(43-20-11-18-40-38-16-7-9-19-42(38)50(47(40)43)35-14-5-2-6-15-35)36-27-29-37-33(30-36)25-24-31-22-23-32-26-28-41-39-17-8-10-21-44(39)51-48(41)46(32)45(31)37;1-2-11-27(12-3-1)43(35-17-10-19-37-41(35)32-15-6-8-18-36(32)44-37)28-22-24-29-26(25-28)21-23-34-39(29)30-13-4-5-14-31(30)40-33-16-7-9-20-38(33)45-42(34)40/h2*1-30H;1-25H
InChIKeyLFGRESDXIWKTKN-UHFFFAOYSA-N
XLogP40.58
TPSA45.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001909.37
LogP ≤ 540.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine with MolForge

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Related Compounds

N,9-diphenyl-N-(9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)carbazol-1-amine
CID 164721719
N-(16-oxahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine
CID 164721890
N-(22-oxahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine
CID 164721760
N-dibenzofuran-3-yl-N-naphtho[2,1-b][1]benzothiol-6-yl-9-phenylcarbazol-1-amine
CID 170042142
N-dibenzothiophen-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine;N-naphthalen-2-yl-N-(4-phenylphenyl)-24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-amine;N-naphthalen-2-yl-N-(4-phenylphenyl)-24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-amine;N-phenyl-N-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)dibenzofuran-1-amine
CID 165040664
N-dibenzofuran-1-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-dibenzothiophen-1-yl-N-phenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine;N,N-diphenyl-3-oxahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-amine
CID 165091586
N-dibenzofuran-2-yl-N-(4-naphthalen-1-ylphenyl)-9-phenylcarbazol-1-amine;N-dibenzofuran-3-yl-N-(4-naphthalen-1-ylphenyl)-9-phenylcarbazol-1-amine;N-dibenzofuran-1-yl-9-phenyl-N-(4-phenylphenyl)carbazol-1-amine;N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)-9-phenylcarbazol-1-amine
CID 165093056
N-dibenzofuran-1-yl-N-[3-(9-phenylcarbazol-1-yl)phenyl]dibenzofuran-4-amine;bis(N-dibenzofuran-4-yl-6-phenyl-N-[3-(9-phenylcarbazol-1-yl)phenyl]dibenzofuran-4-amine);N-dibenzothiophen-4-yl-N-[4-(9-phenylcarbazol-1-yl)phenyl]dibenzothiophen-4-amine
CID 165040530
N-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 118405592
N-dibenzofuran-4-yl-N-naphtho[2,1-b][1]benzofuran-3-yl-9-phenylcarbazol-2-amine
CID 170033858
N-benzo[c]phenanthren-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine
CID 167181846
N-dibenzofuran-1-yl-N-phenyl-24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-amine;24,24-dimethyl-N,N-diphenylhexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-amine;24,24-dimethyl-N-naphthalen-2-yl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-amine;N,N-diphenyl-24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-amine;N,N-diphenyl-24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-amine
CID 165052838

Frequently Asked Questions

What is the IUPAC name of N,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine?
The IUPAC name of N,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine (CID 165021417) is N,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine.
What is the SMILES notation for N,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine?
The canonical SMILES for N,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine is c1ccc(N(c2ccc3c(ccc4c5sc6ccccc6c5c5ccccc5c34)c2)c2cccc3oc4ccccc4c23)cc1.c1ccc(N(c2ccc3c(ccc4ccc5ccc6c7ccccc7oc6c5c43)c2)c2cccc3c4ccccc4n(-c4ccccc4)c23)cc1.c1ccc(N(c2ccc3c(ccc4ccc5ccc6c7ccccc7sc6c5c43)c2)c2cccc3c4ccccc4n(-c4ccccc4)c23)cc1.
What is the InChIKey of N,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine?
The InChIKey is LFGRESDXIWKTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O.C48H30N2S.C42H25NOS/c2*1-3-12-34(13-4-1)49(43-20-11-18-40-38-16-7-9-19-42(38)50(47(40)43)35-14-5-2-6-15-35)36-27-29-37-33(30-36)25-24-31-22-23-32-26-28-41-39-17-8-10-21-44(39)51-48(41)46(32)45(31)37;1-2-11-27(12-3-1)43(35-17-10-19-37-41(35)32-15-6-8-18-36(32)44-37)28-22-24-29-26(25-28)21-23-34-39(29)30-13-4-5-14-31(30)40-33-16-7-9-20-38(33)45-42(34)40/h2*1-30H;1-25H.
What are the key properties of N,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine?
N,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine has a molecular weight of 1909.37 g/mol, XLogP of 40.58, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,9-diphenyl-N-(24-thiahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)carbazol-1-amine;N-(24-oxahexacyclo[12.11.0.02,11.03,8.017,25.018,23]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),18,20,22-dodecaen-6-yl)-N,9-diphenylcarbazol-1-amine;N-phenyl-N-(3-thiahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24-dodecaen-21-yl)dibenzofuran-1-amine is sourced from PubChem (CID 165021417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).