4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile

C47H37N3 — CID 118617754

IUPAC4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(C2=C3C=CC4=CC=C(c5ccc6c(c5)c5ccccc5n6C5=CC=CCC5)C5CCC(C=C2)C3C45)c2ccccc2)cc1
InChIInChI=1S/C47H37N3/c48-30-31-15-22-37(23-16-31)49(35-9-3-1-4-10-35)44-27-20-33-18-25-40-38(24-17-32-19-26-41(44)47(33)46(32)40)34-21-28-45-42(29-34)39-13-7-8-14-43(39)50(45)36-11-5-2-6-12-36/h1-5,7-11,13-17,19-24,26-29,33,40,46-47H,6,12,18,25H2
InChIKeyWXTHBLQJFZOXKE-UHFFFAOYSA-N
MW643.83 g/mol
LogP11.67
Rot. Bonds5

About 4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile

4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile (PubChem CID 118617754) has the molecular formula C47H37N3 and a molecular weight of 643.83 g/mol. Its IUPAC name is 4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile
PubChem CID118617754
Molecular FormulaC47H37N3
Molecular Weight643.83 g/mol
Exact Mass643.30
IUPAC Name4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(C2=C3C=CC4=CC=C(c5ccc6c(c5)c5ccccc5n6C5=CC=CCC5)C5CCC(C=C2)C3C45)c2ccccc2)cc1
InChIInChI=1S/C47H37N3/c48-30-31-15-22-37(23-16-31)49(35-9-3-1-4-10-35)44-27-20-33-18-25-40-38(24-17-32-19-26-41(44)47(33)46(32)40)34-21-28-45-42(29-34)39-13-7-8-14-43(39)50(45)36-11-5-2-6-12-36/h1-5,7-11,13-17,19-24,26-29,33,40,46-47H,6,12,18,25H2
InChIKeyWXTHBLQJFZOXKE-UHFFFAOYSA-N
XLogP11.67
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile with MolForge

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Related Compounds

9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 70821591
4-[4-[4-(4-cyano-N-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)anilino)phenyl]-N-(2-methyl-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)anilino]benzonitrile
CID 154950306
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 67892046
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]carbazol-3-amine
CID 89163979
9-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134442711
N-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)phenyl]-4-phenylaniline
CID 153115110
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)boronic acid
CID 153238097
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole
CID 145077522
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole
CID 169036908
5-cyclohexa-1,3-dien-1-yl-11-methyl-2-N,2-N,9-N,9-N-tetraphenyl-11H-indeno[1,2-b]carbazole-2,9-diamine
CID 70866431
7-cyclohexa-1,3-dien-1-yl-10-[5-(9-phenylcarbazol-3-yl)naphthalen-1-yl]benzo[c]carbazole
CID 139481313

Frequently Asked Questions

What is the IUPAC name of 4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile?
The IUPAC name of 4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile (CID 118617754) is 4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile.
What is the SMILES notation for 4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile?
The canonical SMILES for 4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile is N#Cc1ccc(N(C2=C3C=CC4=CC=C(c5ccc6c(c5)c5ccccc5n6C5=CC=CCC5)C5CCC(C=C2)C3C45)c2ccccc2)cc1.
What is the InChIKey of 4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile?
The InChIKey is WXTHBLQJFZOXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N3/c48-30-31-15-22-37(23-16-31)49(35-9-3-1-4-10-35)44-27-20-33-18-25-40-38(24-17-32-19-26-41(44)47(33)46(32)40)34-21-28-45-42(29-34)39-13-7-8-14-43(39)50(45)36-11-5-2-6-12-36/h1-5,7-11,13-17,19-24,26-29,33,40,46-47H,6,12,18,25H2.
What are the key properties of 4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile?
4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile has a molecular weight of 643.83 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[6-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-3a,4,5,5a,10b,10c-hexahydropyren-1-yl]anilino)benzonitrile is sourced from PubChem (CID 118617754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).