4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane

C54H56N4 — CID 144777447

IUPAC4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane
SMILESCC.CC.CC(C)(C)c1ccc(N(C2=CC=C(C#N)CC2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5ccc(C(C)(C)C)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C50H44N4.2C2H6/c1-49(2,3)37-15-23-41(24-16-37)53(39-19-7-33(31-51)8-20-39)45-29-13-35-12-28-44-46(30-14-36-11-27-43(45)47(35)48(36)44)54(40-21-9-34(32-52)10-22-40)42-25-17-38(18-26-42)50(4,5)6;2*1-2/h7-9,11-21,23-30H,10,22H2,1-6H3;2*1-2H3
InChIKeyKVLNQDJYGKGPPV-UHFFFAOYSA-N
MW761.07 g/mol
LogP15.84
Rot. Bonds6

About 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane

4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane (PubChem CID 144777447) has the molecular formula C54H56N4 and a molecular weight of 761.07 g/mol. Its IUPAC name is 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane.

Molecular Properties

Compound Name4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane
PubChem CID144777447
Molecular FormulaC54H56N4
Molecular Weight761.07 g/mol
Exact Mass760.45
IUPAC Name4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane
SMILESCC.CC.CC(C)(C)c1ccc(N(C2=CC=C(C#N)CC2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5ccc(C(C)(C)C)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C50H44N4.2C2H6/c1-49(2,3)37-15-23-41(24-16-37)53(39-19-7-33(31-51)8-20-39)45-29-13-35-12-28-44-46(30-14-36-11-27-43(45)47(35)48(36)44)54(40-21-9-34(32-52)10-22-40)42-25-17-38(18-26-42)50(4,5)6;2*1-2/h7-9,11-21,23-30H,10,22H2,1-6H3;2*1-2H3
InChIKeyKVLNQDJYGKGPPV-UHFFFAOYSA-N
XLogP15.84
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.07
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-[(4-cyanocyclohexa-1,3-dien-1-yl)-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]pyren-1-yl]-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)amino]benzonitrile
CID 163849749
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
CID 102267120
4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile
CID 118516756
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062653
1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 59133312
4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile
CID 158328562
4-(4-tert-butyl-N-[6-(N-(4-tert-butylphenyl)-4-cyanoanilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile
CID 174040199
N-(4-tert-butylphenyl)-N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]pyren-1-amine
CID 58918299
4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile
CID 129074156
4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile
CID 140887759
4-[[6-(4-cyano-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-yl]-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)amino]benzonitrile
CID 118547543

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane?
The IUPAC name of 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane (CID 144777447) is 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane.
What is the SMILES notation for 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane?
The canonical SMILES for 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane is CC.CC.CC(C)(C)c1ccc(N(C2=CC=C(C#N)CC2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5ccc(C(C)(C)C)cc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane?
The InChIKey is KVLNQDJYGKGPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N4.2C2H6/c1-49(2,3)37-15-23-41(24-16-37)53(39-19-7-33(31-51)8-20-39)45-29-13-35-12-28-44-46(30-14-36-11-27-43(45)47(35)48(36)44)54(40-21-9-34(32-52)10-22-40)42-25-17-38(18-26-42)50(4,5)6;2*1-2/h7-9,11-21,23-30H,10,22H2,1-6H3;2*1-2H3.
What are the key properties of 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane?
4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane has a molecular weight of 761.07 g/mol, XLogP of 15.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-cyanocyclohexa-1,3-dien-1-yl)anilino)pyren-1-yl]anilino)benzonitrile;ethane is sourced from PubChem (CID 144777447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).