9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole

C48H44N2 — CID 129021955

IUPAC9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole
SMILESC1=CC(c2ccc(N3c4c(C5=CC6C7C=CCCC7N(c7cccc(-c8ccccc8)c7)C6C=C5)cccc4C4CCC=CC43)cc2)=CCC1
InChIInChI=1S/C48H44N2/c1-3-13-33(14-4-1)35-25-28-38(29-26-35)50-46-24-10-7-19-41(46)43-22-12-21-40(48(43)50)37-27-30-47-44(32-37)42-20-8-9-23-45(42)49(47)39-18-11-17-36(31-39)34-15-5-2-6-16-34/h2-3,5-6,8,10-18,20-22,24-32,41-42,44-47H,1,4,7,9,19,23H2
InChIKeyCNAZZUWBAQJFMF-UHFFFAOYSA-N
MW648.89 g/mol
LogP11.83
Rot. Bonds5

About 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole

9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole (PubChem CID 129021955) has the molecular formula C48H44N2 and a molecular weight of 648.89 g/mol. Its IUPAC name is 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole
PubChem CID129021955
Molecular FormulaC48H44N2
Molecular Weight648.89 g/mol
Exact Mass648.35
IUPAC Name9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole
SMILESC1=CC(c2ccc(N3c4c(C5=CC6C7C=CCCC7N(c7cccc(-c8ccccc8)c7)C6C=C5)cccc4C4CCC=CC43)cc2)=CCC1
InChIInChI=1S/C48H44N2/c1-3-13-33(14-4-1)35-25-28-38(29-26-35)50-46-24-10-7-19-41(46)43-22-12-21-40(48(43)50)37-27-30-47-44(32-37)42-20-8-9-23-45(42)49(47)39-18-11-17-36(31-39)34-15-5-2-6-16-34/h2-3,5-6,8,10-18,20-22,24-32,41-42,44-47H,1,4,7,9,19,23H2
InChIKeyCNAZZUWBAQJFMF-UHFFFAOYSA-N
XLogP11.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(3-phenylphenyl)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 177063273
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(3-phenylphenyl)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;ethane
CID 177063272
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-3,8-diphenyl-5a,6-dihydrobenzimidazolo[1,2-a]benzimidazole
CID 129109580
9-phenyl-8-[9-(3-phenylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-1,2,4a,4b,8a,9a-hexahydrocarbazole
CID 134390632
9-[4-[4-(1,2,4a,6,7,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]-2,3,4b,5,6,8a-hexahydrocarbazole
CID 70904831
9-[4-[4-[3-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]phenyl]phenyl]-1-[9-(3-phenylphenyl)-4,4a,4b,8a-tetrahydrocarbazol-4-yl]carbazole
CID 154974976
N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]aniline
CID 166659661
3-cyclohexa-1,5-dien-1-yl-9-(4-methylphenyl)-6-phenyl-1,9a-dihydrocarbazole
CID 144632066
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
1-cyclohexa-1,5-dien-1-yl-3-(2-phenylphenyl)benzene
CID 145066213
5-phenyl-2-(3-triphenylen-2-ylphenyl)-4a,10b-dihydrophenanthridin-6-one
CID 146620678

Frequently Asked Questions

What is the IUPAC name of 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole?
The IUPAC name of 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole (CID 129021955) is 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole.
What is the SMILES notation for 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole?
The canonical SMILES for 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole is C1=CC(c2ccc(N3c4c(C5=CC6C7C=CCCC7N(c7cccc(-c8ccccc8)c7)C6C=C5)cccc4C4CCC=CC43)cc2)=CCC1.
What is the InChIKey of 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole?
The InChIKey is CNAZZUWBAQJFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N2/c1-3-13-33(14-4-1)35-25-28-38(29-26-35)50-46-24-10-7-19-41(46)43-22-12-21-40(48(43)50)37-27-30-47-44(32-37)42-20-8-9-23-45(42)49(47)39-18-11-17-36(31-39)34-15-5-2-6-16-34/h2-3,5-6,8,10-18,20-22,24-32,41-42,44-47H,1,4,7,9,19,23H2.
What are the key properties of 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole?
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole has a molecular weight of 648.89 g/mol, XLogP of 11.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-cyclohexa-1,5-dien-1-ylphenyl)-8-[9-(3-phenylphenyl)-4a,4b,7,8,8a,9a-hexahydrocarbazol-3-yl]-3,4,4a,9a-tetrahydrocarbazole is sourced from PubChem (CID 129021955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).