4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline

C48H44N2 — CID 170257238

IUPAC4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline
SMILESC1=CCCC(c2ccc(N(c3ccc(C4=CCCC=C4)cc3)c3ccc(-c4ccc(-n5c6c(c7c5=CCCC=7)CCCC6)cc4)cc3)cc2)=C1
InChIInChI=1S/C48H44N2/c1-3-11-35(12-4-1)37-19-27-41(28-20-37)49(42-29-21-38(22-30-42)36-13-5-2-6-14-36)43-31-23-39(24-32-43)40-25-33-44(34-26-40)50-47-17-9-7-15-45(47)46-16-8-10-18-48(46)50/h1,3,5,11,13-15,17,19-34H,2,4,6-10,12,16,18H2
InChIKeyRABGFYSPYYRCRA-UHFFFAOYSA-N
MW648.89 g/mol
LogP11.31
Rot. Bonds7

About 4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline

4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline (PubChem CID 170257238) has the molecular formula C48H44N2 and a molecular weight of 648.89 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline
PubChem CID170257238
Molecular FormulaC48H44N2
Molecular Weight648.89 g/mol
Exact Mass648.35
IUPAC Name4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline
SMILESC1=CCCC(c2ccc(N(c3ccc(C4=CCCC=C4)cc3)c3ccc(-c4ccc(-n5c6c(c7c5=CCCC=7)CCCC6)cc4)cc3)cc2)=C1
InChIInChI=1S/C48H44N2/c1-3-11-35(12-4-1)37-19-27-41(28-20-37)49(42-29-21-38(22-30-42)36-13-5-2-6-14-36)43-31-23-39(24-32-43)40-25-33-44(34-26-40)50-47-17-9-7-15-45(47)46-16-8-10-18-48(46)50/h1,3,5,11,13-15,17,19-34H,2,4,6-10,12,16,18H2
InChIKeyRABGFYSPYYRCRA-UHFFFAOYSA-N
XLogP11.31
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-[9-[9-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-6,7-dihydrocarbazol-4-yl]-5,6,7,8-tetrahydrocarbazol-3-yl]carbazole
CID 170374023
N-[4-[4-[4-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 145063466
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
2-cyclohexa-1,3-dien-1-yl-N-[4-[9-(4-cyclohexa-1,5-dien-1-ylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-19-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 166702925
N-cyclohexa-1,5-dien-1-yl-4-[4-(N-(4-cyclohexa-1,5-dien-1-ylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 90939241
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 143269273
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 129111085
N-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)phenyl]-N-[4-(5,6-didehydro-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-phenyldibenzofuran-4-amine
CID 167262194
N-[2-cyclohexa-1,3-dien-1-yl-4-[4-(4-cyclohexa-1,5-dien-1-yl-N-(4-phenylphenyl)anilino)-3-phenylphenyl]phenyl]-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-phenylcyclohexa-1,3-dien-5-yn-1-amine
CID 170244953
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine
CID 142351598
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[3-cyclohexa-1,3-dien-1-yl-4-(3-phenylcyclohexa-2,4-dien-1-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 134194351
4-[4-(N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 170235681

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline (CID 170257238) is 4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline is C1=CCCC(c2ccc(N(c3ccc(C4=CCCC=C4)cc3)c3ccc(-c4ccc(-n5c6c(c7c5=CCCC=7)CCCC6)cc4)cc3)cc2)=C1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline?
The InChIKey is RABGFYSPYYRCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N2/c1-3-11-35(12-4-1)37-19-27-41(28-20-37)49(42-29-21-38(22-30-42)36-13-5-2-6-14-36)43-31-23-39(24-32-43)40-25-33-44(34-26-40)50-47-17-9-7-15-45(47)46-16-8-10-18-48(46)50/h1,3,5,11,13-15,17,19-34H,2,4,6-10,12,16,18H2.
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline?
4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline has a molecular weight of 648.89 g/mol, XLogP of 11.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[4-[4-(1,2,3,4,6,7-hexahydrocarbazol-9-yl)phenyl]phenyl]aniline is sourced from PubChem (CID 170257238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).