6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile

C48H34N4 — CID 134400547

IUPAC6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
SMILESN#Cc1c(C#N)c2c(c3c1CCc1cc(N(c4ccccc4)c4ccccc4)ccc1-3)-c1ccc(N(c3ccccc3)c3ccccc3)cc1CC2
InChIInChI=1S/C48H34N4/c49-31-45-43-25-21-33-29-39(51(35-13-5-1-6-14-35)36-15-7-2-8-16-36)23-27-41(33)47(43)48-42-28-24-40(30-34(42)22-26-44(48)46(45)32-50)52(37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-20,23-24,27-30H,21-22,25-26H2
InChIKeyGKHWDTZRNSIZQS-UHFFFAOYSA-N
MW666.83 g/mol
LogP11.90
Rot. Bonds6

About 6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile

6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile (PubChem CID 134400547) has the molecular formula C48H34N4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile.

Molecular Properties

Compound Name6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
PubChem CID134400547
Molecular FormulaC48H34N4
Molecular Weight666.83 g/mol
Exact Mass666.28
IUPAC Name6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
SMILESN#Cc1c(C#N)c2c(c3c1CCc1cc(N(c4ccccc4)c4ccccc4)ccc1-3)-c1ccc(N(c3ccccc3)c3ccccc3)cc1CC2
InChIInChI=1S/C48H34N4/c49-31-45-43-25-21-33-29-39(51(35-13-5-1-6-14-35)36-15-7-2-8-16-36)23-27-41(33)47(43)48-42-28-24-40(30-34(42)22-26-44(48)46(45)32-50)52(37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-20,23-24,27-30H,21-22,25-26H2
InChIKeyGKHWDTZRNSIZQS-UHFFFAOYSA-N
XLogP11.90
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile with MolForge

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Related Compounds

N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 121412737
6,19-diethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
CID 134400793
2-(N-[3-(N-[2-cyano-5-(N-phenylanilino)phenyl]anilino)phenyl]anilino)-4-(N-phenylanilino)benzonitrile
CID 157175807
N,N-diphenyl-9H-fluoren-2-amine
CID 20734444
2-[3-(N-[3-[2-cyano-4-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)phenyl]phenyl]anilino)phenyl]-5-(4-phenylsulfanyl-N-(4-phenylsulfanylphenyl)anilino)benzonitrile
CID 122431413
5,5-dioxo-3-N,3-N,7-N,7-N-tetraphenyldibenzothiophene-3,7-diamine
CID 153472839
6-(6-oxohexoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17,19,21-nonaene-12,13-dicarbonitrile
CID 134400774
N-phenyl-N-(4-phenylphenyl)-7-[4-(N-(4-phenylphenyl)anilino)phenyl]-4,5,9,10-tetrahydropyren-2-amine
CID 70991836
2-[4-(N-phenylanilino)phenyl]benzonitrile
CID 53473408
3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 122374370
14-(4-methoxy-N-(4-methoxyphenyl)anilino)tricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-5,8-dicarbonitrile
CID 166882295
4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile
CID 122435879

Frequently Asked Questions

What is the IUPAC name of 6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
The IUPAC name of 6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile (CID 134400547) is 6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile.
What is the SMILES notation for 6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
The canonical SMILES for 6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile is N#Cc1c(C#N)c2c(c3c1CCc1cc(N(c4ccccc4)c4ccccc4)ccc1-3)-c1ccc(N(c3ccccc3)c3ccccc3)cc1CC2.
What is the InChIKey of 6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
The InChIKey is GKHWDTZRNSIZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4/c49-31-45-43-25-21-33-29-39(51(35-13-5-1-6-14-35)36-15-7-2-8-16-36)23-27-41(33)47(43)48-42-28-24-40(30-34(42)22-26-44(48)46(45)32-50)52(37-17-9-3-10-18-37)38-19-11-4-12-20-38/h1-20,23-24,27-30H,21-22,25-26H2.
What are the key properties of 6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile?
6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile has a molecular weight of 666.83 g/mol, XLogP of 11.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-bis(N-phenylanilino)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile is sourced from PubChem (CID 134400547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).