6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole

C48H44N2 — CID 169037522

IUPAC6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole
SMILESC1=CCC(C2=CC[C@H](N3C4=C(C=CCC4)C4=CC(C5C=c6c7c(n(-c8ccc(-c9ccccc9)cc8)c6=CC5)CCC=C7)=CCC43)C=C2)C=C1
InChIInChI=1S/C48H44N2/c1-3-11-33(12-4-1)35-19-25-39(26-20-35)49-45-17-9-7-15-41(45)43-31-37(23-29-47(43)49)38-24-30-48-44(32-38)42-16-8-10-18-46(42)50(48)40-27-21-36(22-28-40)34-13-5-2-6-14-34/h1-8,11-13,15-16,19-22,24-27,29,31-32,34,37,40,48H,9-10,14,17-18,23,28,30H2/t34?,37?,40-,48?/m1/s1
InChIKeyNCKLFPIICOEJAK-ZPTIPHCOSA-N
MW648.89 g/mol
LogP9.62
Rot. Bonds5

About 6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole

6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole (PubChem CID 169037522) has the molecular formula C48H44N2 and a molecular weight of 648.89 g/mol. Its IUPAC name is 6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole.

Molecular Properties

Compound Name6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole
PubChem CID169037522
Molecular FormulaC48H44N2
Molecular Weight648.89 g/mol
Exact Mass648.35
IUPAC Name6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole
SMILESC1=CCC(C2=CC[C@H](N3C4=C(C=CCC4)C4=CC(C5C=c6c7c(n(-c8ccc(-c9ccccc9)cc8)c6=CC5)CCC=C7)=CCC43)C=C2)C=C1
InChIInChI=1S/C48H44N2/c1-3-11-33(12-4-1)35-19-25-39(26-20-35)49-45-17-9-7-15-41(45)43-31-37(23-29-47(43)49)38-24-30-48-44(32-38)42-16-8-10-18-46(42)50(48)40-27-21-36(22-28-40)34-13-5-2-6-14-34/h1-8,11-13,15-16,19-22,24-27,29,31-32,34,37,40,48H,9-10,14,17-18,23,28,30H2/t34?,37?,40-,48?/m1/s1
InChIKeyNCKLFPIICOEJAK-ZPTIPHCOSA-N
XLogP9.62
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole with MolForge

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Related Compounds

1-[4-(N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-phenylanilino)phenyl]-3-phenylbenzimidazol-2-one
CID 71080500
9-(5-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-3-[4-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,2,4a,7,8,9a-hexahydrocarbazol-3-yl]cyclohexen-1-yl]-2,3,4b,8a-tetrahydrocarbazole
CID 138625926
9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene
CID 123534233
5-(4-phenylphenyl)-3,4-dihydrobenzo[b]carbazole
CID 144920025
3-(9-phenyl-7,8-dihydrocarbazol-3-yl)-9-triphenylen-2-yl-1,9a-dihydrocarbazole
CID 142505029
9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N-phenylcarbazol-2-amine
CID 152968565
9-[(6S)-2-cyclohexa-1,3-dien-1-yl-6-phenylcyclohexa-1,3-dien-1-yl]-6-[9-[(1S)-1,2-dihydronaphthalen-1-yl]-1,2,3,7,8,9a-hexahydrocarbazol-3-yl]-1,2-dihydrocarbazole
CID 169037182
4-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-N-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-(5-phenyl-3,4,6,7,8,9-hexahydro-[1]benzofuro[3,2-c]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]aniline
CID 69090419
2-[9-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-7,8-dihydrocarbazol-3-yl]-5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)-10H-cyclohepta[b]indole
CID 146280235
3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
9-[4-(10-phenylanthracen-9-yl)phenyl]-1,2-dihydrocarbazole
CID 143437997
9-(4-phenylphenyl)-5-[9-(4-phenylphenyl)-3,4,7,8-tetrahydrocarbazol-4-yl]-1,2-dihydrocarbazole
CID 142352784

Frequently Asked Questions

What is the IUPAC name of 6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole?
The IUPAC name of 6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole (CID 169037522) is 6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole.
What is the SMILES notation for 6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole?
The canonical SMILES for 6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole is C1=CCC(C2=CC[C@H](N3C4=C(C=CCC4)C4=CC(C5C=c6c7c(n(-c8ccc(-c9ccccc9)cc8)c6=CC5)CCC=C7)=CCC43)C=C2)C=C1.
What is the InChIKey of 6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole?
The InChIKey is NCKLFPIICOEJAK-ZPTIPHCOSA-N. The full InChI is InChI=1S/C48H44N2/c1-3-11-33(12-4-1)35-19-25-39(26-20-35)49-45-17-9-7-15-41(45)43-31-37(23-29-47(43)49)38-24-30-48-44(32-38)42-16-8-10-18-46(42)50(48)40-27-21-36(22-28-40)34-13-5-2-6-14-34/h1-8,11-13,15-16,19-22,24-27,29,31-32,34,37,40,48H,9-10,14,17-18,23,28,30H2/t34?,37?,40-,48?/m1/s1.
What are the key properties of 6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole?
6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole has a molecular weight of 648.89 g/mol, XLogP of 9.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-[(1S)-4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl]-1,7,8,9a-tetrahydrocarbazol-3-yl]-9-(4-phenylphenyl)-1,2,6,7-tetrahydrocarbazole is sourced from PubChem (CID 169037522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).