13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine

C64H57N3O2 — CID 166048794

IUPAC13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine
SMILESCC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3c(c2)oc2c3c3cc(-c4ccccc4)cc4c5oc6cc(N(c7ccc(C(C)C)cc7)c7ccc(C(C)C)cc7)ccc6c5n2c43)cc1
InChIInChI=1S/C64H57N3O2/c1-38(2)42-14-22-48(23-15-42)65(49-24-16-43(17-25-49)39(3)4)52-30-32-54-58(36-52)69-64-60(54)56-34-47(46-12-10-9-11-13-46)35-57-61(56)67(64)62-55-33-31-53(37-59(55)68-63(57)62)66(50-26-18-44(19-27-50)40(5)6)51-28-20-45(21-29-51)41(7)8/h9-41H,1-8H3
InChIKeyOOKJRJNXPHTDSS-UHFFFAOYSA-N
MW900.18 g/mol
LogP19.43
Rot. Bonds11

About 13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine

13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine (PubChem CID 166048794) has the molecular formula C64H57N3O2 and a molecular weight of 900.18 g/mol. Its IUPAC name is 13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine.

Molecular Properties

Compound Name13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine
PubChem CID166048794
Molecular FormulaC64H57N3O2
Molecular Weight900.18 g/mol
Exact Mass899.45
IUPAC Name13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine
SMILESCC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3c(c2)oc2c3c3cc(-c4ccccc4)cc4c5oc6cc(N(c7ccc(C(C)C)cc7)c7ccc(C(C)C)cc7)ccc6c5n2c43)cc1
InChIInChI=1S/C64H57N3O2/c1-38(2)42-14-22-48(23-15-42)65(49-24-16-43(17-25-49)39(3)4)52-30-32-54-58(36-52)69-64-60(54)56-34-47(46-12-10-9-11-13-46)35-57-61(56)67(64)62-55-33-31-53(37-59(55)68-63(57)62)66(50-26-18-44(19-27-50)40(5)6)51-28-20-45(21-29-51)41(7)8/h9-41H,1-8H3
InChIKeyOOKJRJNXPHTDSS-UHFFFAOYSA-N
XLogP19.43
TPSA37.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.18
LogP ≤ 519.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine with MolForge

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Related Compounds

6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine
CID 166048724
N,N-bis(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
CID 171433676
6,20-dimethoxy-13-phenyl-9,17-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene
CID 167209764
15,16-diphenyl-8-N,8-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 155360857
4-phenyl-N-(4-phenylphenyl)-N-[4-[18-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-yl]phenyl]aniline;5-N,5-N,18-N,18-N-tetrakis(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 158006523
9-N,23-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-9-N,23-N-bis(4-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
CID 155359553
20-tert-butyl-4-N,13-N-bis(4-phenylphenyl)-4-N,13-N-bis(4-propan-2-ylphenyl)-24-oxa-1-azaheptacyclo[14.9.1.02,7.08,26.010,15.017,25.018,23]hexacosa-2(7),3,5,8(26),9,11,13,15,17(25),18(23),19,21-dodecaene-4,13-diamine
CID 166048760
7-N,19-N-bis(4-cyclohexylphenyl)-7-N,19-N-bis(naphtho[1,2-b][1]benzofuran-9-yl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine;7-N,19-N-bis(naphtho[2,1-b][1]benzofuran-9-yl)-7-N,19-N-bis(3-phenylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine;7-N,19-N-bis(naphtho[2,3-b][1]benzofuran-3-yl)-7-N,19-N-bis(4-propan-2-ylphenyl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 158714126
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-7-phenyl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 118963228
8-N,23-N-bis(3-propan-2-ylphenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine;7-N,17-N-di(dibenzofuran-3-yl)-7-N,17-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;7-N,17-N-diphenyl-7-N,17-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine;8-N,8-N,23-N,23-N-tetrakis(4-tert-butylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine;8-N,8-N,23-N,23-N-tetraphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 159801008
9-N,23-N-diphenyl-9-N,23-N-bis(6-propan-2-ylnaphthalen-2-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
CID 155359556
7-N,19-N-bis(naphtho[2,1-b][1]benzofuran-9-yl)-7-N,19-N-bis(4-propan-2-ylphenyl)-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine;7-N,19-N-bis(naphtho[2,1-b][1]benzofuran-9-yl)-7-N,19-N-diphenyl-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine
CID 158443278

Frequently Asked Questions

What is the IUPAC name of 13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine?
The IUPAC name of 13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine (CID 166048794) is 13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine.
What is the SMILES notation for 13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine?
The canonical SMILES for 13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine is CC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3c(c2)oc2c3c3cc(-c4ccccc4)cc4c5oc6cc(N(c7ccc(C(C)C)cc7)c7ccc(C(C)C)cc7)ccc6c5n2c43)cc1.
What is the InChIKey of 13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine?
The InChIKey is OOKJRJNXPHTDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57N3O2/c1-38(2)42-14-22-48(23-15-42)65(49-24-16-43(17-25-49)39(3)4)52-30-32-54-58(36-52)69-64-60(54)56-34-47(46-12-10-9-11-13-46)35-57-61(56)67(64)62-55-33-31-53(37-59(55)68-63(57)62)66(50-26-18-44(19-27-50)40(5)6)51-28-20-45(21-29-51)41(7)8/h9-41H,1-8H3.
What are the key properties of 13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine?
13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine has a molecular weight of 900.18 g/mol, XLogP of 19.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-6-N,6-N,20-N,20-N-tetrakis(4-propan-2-ylphenyl)-9,23-dioxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine is sourced from PubChem (CID 166048794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).