3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole

C37H35NS — CID 134390359

IUPAC3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole
SMILESC[C@@]12C=CCC(C3=CC4C5C=CC=CC5N(c5ccc(-c6ccccc6)cc5)C4C=C3)C1SC1C=CC=CC12
InChIInChI=1S/C37H35NS/c1-37-23-9-13-29(36(37)39-35-16-8-6-14-32(35)37)27-19-22-34-31(24-27)30-12-5-7-15-33(30)38(34)28-20-17-26(18-21-28)25-10-3-2-4-11-25/h2-12,14-24,29-36H,13H2,1H3/t29?,30?,31?,32?,33?,34?,35?,36?,37-/m0/s1
InChIKeyPDRONZQXGMGQAY-MFVRHHOMSA-N
MW525.76 g/mol
LogP8.57
Rot. Bonds3

About 3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole

3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole (PubChem CID 134390359) has the molecular formula C37H35NS and a molecular weight of 525.76 g/mol. Its IUPAC name is 3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole.

Molecular Properties

Compound Name3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole
PubChem CID134390359
Molecular FormulaC37H35NS
Molecular Weight525.76 g/mol
Exact Mass525.25
IUPAC Name3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole
SMILESC[C@@]12C=CCC(C3=CC4C5C=CC=CC5N(c5ccc(-c6ccccc6)cc5)C4C=C3)C1SC1C=CC=CC12
InChIInChI=1S/C37H35NS/c1-37-23-9-13-29(36(37)39-35-16-8-6-14-32(35)37)27-19-22-34-31(24-27)30-12-5-7-15-33(30)38(34)28-20-17-26(18-21-28)25-10-3-2-4-11-25/h2-12,14-24,29-36H,13H2,1H3/t29?,30?,31?,32?,33?,34?,35?,36?,37-/m0/s1
InChIKeyPDRONZQXGMGQAY-MFVRHHOMSA-N
XLogP8.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 58.57
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-(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
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
11a-methyl-3-phenyl-7-(4-phenylphenyl)-5,6,6a,7a,8,9,10,11,11b,11c-decahydro-4aH-benzo[c]carbazole
CID 130351366
9-[2-[5-[4-(4a,4b,8a,9a-tetrahydrocarbazol-9-yl)phenyl]-2-cyanophenyl]phenyl]-5-methyl-6H-carbazole-3,5-dicarbonitrile
CID 155085839
2-cyclohexa-2,4-dien-1-yl-5-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 123766277
N-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-N-[4-[4-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline
CID 167211102
9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739
9-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-dimethylcarbazole
CID 155205585
9-[6-(4,11b-dimethyl-4,4a,6b,10a-tetrahydro-3H-naphtho[1,2-b][1]benzothiol-8-yl)-3-methyl-4-phenyl-2,4-dihydro-1H-pyrimidin-2-yl]-2-phenylcarbazole
CID 163773538
6-(4-ethenylphenyl)-9-(6-methylcyclohexa-2,4-dien-1-yl)-N-(3-methyl-4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)carbazol-3-amine
CID 154987389
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
N-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-9-phenylcarbazol-3-yl]-N-naphthalen-1-yl-9-phenyl-6-(4-phenylcyclohexa-1,5-dien-1-yl)carbazol-3-amine
CID 163564194

Frequently Asked Questions

What is the IUPAC name of 3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole?
The IUPAC name of 3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole (CID 134390359) is 3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole.
What is the SMILES notation for 3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole?
The canonical SMILES for 3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole is C[C@@]12C=CCC(C3=CC4C5C=CC=CC5N(c5ccc(-c6ccccc6)cc5)C4C=C3)C1SC1C=CC=CC12.
What is the InChIKey of 3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole?
The InChIKey is PDRONZQXGMGQAY-MFVRHHOMSA-N. The full InChI is InChI=1S/C37H35NS/c1-37-23-9-13-29(36(37)39-35-16-8-6-14-32(35)37)27-19-22-34-31(24-27)30-12-5-7-15-33(30)38(34)28-20-17-26(18-21-28)25-10-3-2-4-11-25/h2-12,14-24,29-36H,13H2,1H3/t29?,30?,31?,32?,33?,34?,35?,36?,37-/m0/s1.
What are the key properties of 3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole?
3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole has a molecular weight of 525.76 g/mol, XLogP of 8.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9bS)-9b-methyl-4,4a,5a,9a-tetrahydro-3H-dibenzothiophen-4-yl]-9-(4-phenylphenyl)-4a,4b,8a,9a-tetrahydrocarbazole is sourced from PubChem (CID 134390359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).