4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile

C46H26N6 — CID 88561165

IUPAC4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2cc3c4ccccc4c(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C46H26N6/c47-27-31-9-17-35(18-10-31)51(36-19-11-32(28-48)12-20-36)45-26-44-40-6-2-4-8-42(40)46(25-43(44)39-5-1-3-7-41(39)45)52(37-21-13-33(29-49)14-22-37)38-23-15-34(30-50)16-24-38/h1-26H
InChIKeyPVPFKSVXPKWAQR-UHFFFAOYSA-N
MW662.76 g/mol
LogP11.57
Rot. Bonds6

About 4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile

4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile (PubChem CID 88561165) has the molecular formula C46H26N6 and a molecular weight of 662.76 g/mol. Its IUPAC name is 4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
PubChem CID88561165
Molecular FormulaC46H26N6
Molecular Weight662.76 g/mol
Exact Mass662.22
IUPAC Name4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccc(C#N)cc2)c2cc3c4ccccc4c(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C46H26N6/c47-27-31-9-17-35(18-10-31)51(36-19-11-32(28-48)12-20-36)45-26-44-40-6-2-4-8-42(40)46(25-43(44)39-5-1-3-7-41(39)45)52(37-21-13-33(29-49)14-22-37)38-23-15-34(30-50)16-24-38/h1-26H
InChIKeyPVPFKSVXPKWAQR-UHFFFAOYSA-N
XLogP11.57
TPSA101.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 58050641
4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile
CID 58050602
4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile
CID 90263471
4-(N-[20,20-dimethyl-17-(N-phenylanilino)-4-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl]anilino)benzonitrile
CID 118360262
4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile
CID 140926307
4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile
CID 123546183
ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 91063235
6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 58050655
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 158981468
4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile
CID 122416635
4-[bis(1-benzothiophen-3-yl)amino]benzonitrile
CID 90332190
N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine
CID 89107181

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile?
The IUPAC name of 4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile (CID 88561165) is 4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile.
What is the SMILES notation for 4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile?
The canonical SMILES for 4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile is N#Cc1ccc(N(c2ccc(C#N)cc2)c2cc3c4ccccc4c(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)cc3c3ccccc23)cc1.
What is the InChIKey of 4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile?
The InChIKey is PVPFKSVXPKWAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N6/c47-27-31-9-17-35(18-10-31)51(36-19-11-32(28-48)12-20-36)45-26-44-40-6-2-4-8-42(40)46(25-43(44)39-5-1-3-7-41(39)45)52(37-21-13-33(29-49)14-22-37)38-23-15-34(30-50)16-24-38/h1-26H.
What are the key properties of 4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile?
4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile has a molecular weight of 662.76 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile is sourced from PubChem (CID 88561165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).