5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile

C62H34N4 — CID 164933349

IUPAC5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile
SMILESN#Cc1cc2c3c4cccc5cc(N(c6ccccc6)c6ccccc6)cc(c54)c3c3cc(C#N)cc4c5c6cccc7cc(N(c8ccccc8)c8ccccc8)cc(c76)c5c(c1)c2c43
InChIInChI=1S/C62H34N4/c63-35-37-28-50-58-48-26-14-16-40-32-46(66(43-21-9-3-10-22-43)44-23-11-4-12-24-44)34-54(56(40)48)62(58)52-30-38(36-64)27-49-57-47-25-13-15-39-31-45(33-53(55(39)47)61(57)51(29-37)59(50)60(49)52)65(41-17-5-1-6-18-41)42-19-7-2-8-20-42/h1-34H
InChIKeyYCORVPXFQRBJHO-UHFFFAOYSA-N
MW834.98 g/mol
LogP17.06
Rot. Bonds6

About 5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile

5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile (PubChem CID 164933349) has the molecular formula C62H34N4 and a molecular weight of 834.98 g/mol. Its IUPAC name is 5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile.

Molecular Properties

Compound Name5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile
PubChem CID164933349
Molecular FormulaC62H34N4
Molecular Weight834.98 g/mol
Exact Mass834.28
IUPAC Name5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile
SMILESN#Cc1cc2c3c4cccc5cc(N(c6ccccc6)c6ccccc6)cc(c54)c3c3cc(C#N)cc4c5c6cccc7cc(N(c8ccccc8)c8ccccc8)cc(c76)c5c(c1)c2c43
InChIInChI=1S/C62H34N4/c63-35-37-28-50-58-48-26-14-16-40-32-46(66(43-21-9-3-10-22-43)44-23-11-4-12-24-44)34-54(56(40)48)62(58)52-30-38(36-64)27-49-57-47-25-13-15-39-31-45(33-53(55(39)47)61(57)51(29-37)59(50)60(49)52)65(41-17-5-1-6-18-41)42-19-7-2-8-20-42/h1-34H
InChIKeyYCORVPXFQRBJHO-UHFFFAOYSA-N
XLogP17.06
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.98
LogP ≤ 517.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(N-(7-methylpyren-2-yl)anilino)benzonitrile
CID 90308046
3-[10-(3-cyanophenyl)-3-(N-[4-(N-phenylanilino)phenyl]anilino)anthracen-9-yl]benzonitrile
CID 88569831
4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile
CID 89061094
tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile
CID 139258117
4-N,4-N,10-N,10-N-tetraphenylpyrene-4,10-diamine
CID 59309126
4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile
CID 155600058
6,8-bis(N-dibenzofuran-4-ylanilino)pyrene-2-carbonitrile
CID 122579016
N-phenyl-N-(2-phenylphenyl)perylen-2-amine
CID 22013256
4-(N-[17-(N-(4-cyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)benzonitrile
CID 146497317
4-(N-naphtho[2,1-b][1]benzothiol-9-ylanilino)benzonitrile
CID 90266675
3-(N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanilino)benzonitrile
CID 137494470
4-[N-naphthalen-2-yl-4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anilino]benzonitrile
CID 90837425

Frequently Asked Questions

What is the IUPAC name of 5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile?
The IUPAC name of 5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile (CID 164933349) is 5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile.
What is the SMILES notation for 5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile?
The canonical SMILES for 5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile is N#Cc1cc2c3c4cccc5cc(N(c6ccccc6)c6ccccc6)cc(c54)c3c3cc(C#N)cc4c5c6cccc7cc(N(c8ccccc8)c8ccccc8)cc(c76)c5c(c1)c2c43.
What is the InChIKey of 5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile?
The InChIKey is YCORVPXFQRBJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34N4/c63-35-37-28-50-58-48-26-14-16-40-32-46(66(43-21-9-3-10-22-43)44-23-11-4-12-24-44)34-54(56(40)48)62(58)52-30-38(36-64)27-49-57-47-25-13-15-39-31-45(33-53(55(39)47)61(57)51(29-37)59(50)60(49)52)65(41-17-5-1-6-18-41)42-19-7-2-8-20-42/h1-34H.
What are the key properties of 5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile?
5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile has a molecular weight of 834.98 g/mol, XLogP of 17.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21-bis(N-phenylanilino)decacyclo[15.15.2.13,7.119,23.02,12.013,34.018,28.029,33.011,36.027,35]hexatriaconta-1(32),2(12),3(36),4,6,8,10,13(34),14,16,18(28),19(35),20,22,24,26,29(33),30-octadecaene-15,31-dicarbonitrile is sourced from PubChem (CID 164933349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).