9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole

C51H52N2 — CID 138625898

IUPAC9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole
SMILESCC1(C)C2=CCC(N3C4C=CC=CC4C4C=C(C5CC=C6C(C5)C5=C(CCC=C5)N6c5ccc(-c6ccccc6)cc5)C=CC43)CC2C2C=CC=CC21
InChIInChI=1S/C51H52N2/c1-51(2)45-17-9-6-14-39(45)42-32-38(26-27-46(42)51)53-48-19-11-8-16-41(48)44-31-36(23-29-50(44)53)35-22-28-49-43(30-35)40-15-7-10-18-47(40)52(49)37-24-20-34(21-25-37)33-12-4-3-5-13-33/h3-9,11-17,19-21,23-25,27-29,31,35,38-39,41-45,48,50H,10,18,22,26,30,32H2,1-2H3
InChIKeyFSFFWMKWTHKFLI-UHFFFAOYSA-N
MW692.99 g/mol
LogP11.70
Rot. Bonds4

About 9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole

9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole (PubChem CID 138625898) has the molecular formula C51H52N2 and a molecular weight of 692.99 g/mol. Its IUPAC name is 9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole
PubChem CID138625898
Molecular FormulaC51H52N2
Molecular Weight692.99 g/mol
Exact Mass692.41
IUPAC Name9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole
SMILESCC1(C)C2=CCC(N3C4C=CC=CC4C4C=C(C5CC=C6C(C5)C5=C(CCC=C5)N6c5ccc(-c6ccccc6)cc5)C=CC43)CC2C2C=CC=CC21
InChIInChI=1S/C51H52N2/c1-51(2)45-17-9-6-14-39(45)42-32-38(26-27-46(42)51)53-48-19-11-8-16-41(48)44-31-36(23-29-50(44)53)35-22-28-49-43(30-35)40-15-7-10-18-47(40)52(49)37-24-20-34(21-25-37)33-12-4-3-5-13-33/h3-9,11-17,19-21,23-25,27-29,31,35,38-39,41-45,48,50H,10,18,22,26,30,32H2,1-2H3
InChIKeyFSFFWMKWTHKFLI-UHFFFAOYSA-N
XLogP11.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.99
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole with MolForge

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Related Compounds

3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole
CID 134390359
N-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-N-[4-[4-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline
CID 167211102
6-[9-(2-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,4b,8a-hexahydrocarbazol-3-yl]-9-[(1S)-cyclohex-3-en-1-yl]-2,3,4b,8a-tetrahydrocarbazole
CID 170144859
9-(3,4-dihydrodibenzothiophen-4-yl)-3-(9-phenyl-4,4a,7,8-tetrahydrocarbazol-3-yl)carbazole
CID 146564321
6-[(9aR)-1,2,3,5a,9a,9b-hexahydrodibenzothiophen-2-yl]-9-[4-[(1R)-cyclohexa-2,4-dien-1-yl]phenyl]-4b-methyl-8a,9a-dihydro-4aH-carbazole
CID 146360037
10-(4a,9a-dihydrocarbazol-9-yl)-5-[5-[4-(1,2-dihydrophenanthren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-3,4,10,10a,11,11a-hexahydrobenzo[b]carbazole
CID 139570034
6-[5-(9,9-dimethyl-4,4a,4b,8a-tetrahydrofluoren-3-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine
CID 89095763
(1R,2S,6R,7S,8S,10S)-4-(4-phenylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98072338
3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole
CID 155300363
N-[4-(8a-methyl-9-phenyl-4b,5,6,9a-tetrahydro-4aH-carbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-2-yl)-1,2,8,9-tetrahydrodibenzofuran-1-amine
CID 139297515
9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole
CID 137397812
9-(9,9-dimethylfluoren-3-yl)-6-[8-methyl-9-(3-phenylphenyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-1,2,4b,8a-tetrahydrocarbazole
CID 146658648

Frequently Asked Questions

What is the IUPAC name of 9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole?
The IUPAC name of 9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole (CID 138625898) is 9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole.
What is the SMILES notation for 9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole?
The canonical SMILES for 9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole is CC1(C)C2=CCC(N3C4C=CC=CC4C4C=C(C5CC=C6C(C5)C5=C(CCC=C5)N6c5ccc(-c6ccccc6)cc5)C=CC43)CC2C2C=CC=CC21.
What is the InChIKey of 9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole?
The InChIKey is FSFFWMKWTHKFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52N2/c1-51(2)45-17-9-6-14-39(45)42-32-38(26-27-46(42)51)53-48-19-11-8-16-41(48)44-31-36(23-29-50(44)53)35-22-28-49-43(30-35)40-15-7-10-18-47(40)52(49)37-24-20-34(21-25-37)33-12-4-3-5-13-33/h3-9,11-17,19-21,23-25,27-29,31,35,38-39,41-45,48,50H,10,18,22,26,30,32H2,1-2H3.
What are the key properties of 9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole?
9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole has a molecular weight of 692.99 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9,9-dimethyl-2,3,4,4a,4b,8a-hexahydrofluoren-3-yl)-3-[9-(4-phenylphenyl)-2,3,4,4a,7,8-hexahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole is sourced from PubChem (CID 138625898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).