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

C37H37NS — CID 146360037

IUPAC6-[(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
SMILESCC12C=C(C3CC=C4SC5C=CC=C[C@@H]5C4C3)C=CC1N(c1ccc([C@H]3C=CC=CC3)cc1)C1C=CC=CC12
InChIInChI=1S/C37H37NS/c1-37-24-28(27-17-21-35-31(23-27)30-11-5-8-14-34(30)39-35)18-22-36(37)38(33-13-7-6-12-32(33)37)29-19-15-26(16-20-29)25-9-3-2-4-10-25/h2-9,11-16,18-22,24-25,27,30-34,36H,10,17,23H2,1H3/t25-,27?,30+,31?,32?,33?,34?,36?,37?/m0/s1
InChIKeyVTINKQFTRHIMCP-IOOSUAQYSA-N
MW527.78 g/mol
LogP8.86
Rot. Bonds3

About 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

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 (PubChem CID 146360037) has the molecular formula C37H37NS and a molecular weight of 527.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID146360037
Molecular FormulaC37H37NS
Molecular Weight527.78 g/mol
Exact Mass527.26
IUPAC Name6-[(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
SMILESCC12C=C(C3CC=C4SC5C=CC=C[C@@H]5C4C3)C=CC1N(c1ccc([C@H]3C=CC=CC3)cc1)C1C=CC=CC12
InChIInChI=1S/C37H37NS/c1-37-24-28(27-17-21-35-31(23-27)30-11-5-8-14-34(30)39-35)18-22-36(37)38(33-13-7-6-12-32(33)37)29-19-15-26(16-20-29)25-9-3-2-4-10-25/h2-9,11-16,18-22,24-25,27,30-34,36H,10,17,23H2,1H3/t25-,27?,30+,31?,32?,33?,34?,36?,37?/m0/s1
InChIKeyVTINKQFTRHIMCP-IOOSUAQYSA-N
XLogP8.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.78
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 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 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
4-(4-cyclohexa-2,4-dien-1-ylphenyl)morpholine
CID 173062181
1-cyclohexa-2,4-dien-1-yl-4-methylbenzene
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(4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium
CID 145025036
2-(4-cyclohexa-2,4-dien-1-ylphenyl)propan-2-amine
CID 145073957
1-chloro-4-cyclohexa-2,4-dien-1-ylbenzene
CID 13139025
4-cyclohexa-2,4-dien-1-yl-N,N-dimethylaniline
CID 13139019
1-cyclohexa-2,4-dien-1-yl-4-(4-iodophenyl)benzene
CID 126515673
4-cyclohexa-2,4-dien-1-ylpyridine
CID 141178072
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
3-cyclohexa-2,4-dien-1-yl-9-phenylcarbazole
CID 129238287
9-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-3-yl]-4a,4b,8a,9a-tetrahydrocarbazole
CID 134390631

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12C=C(C3CC=C4SC5C=CC=C[C@@H]5C4C3)C=CC1N(c1ccc([C@H]3C=CC=CC3)cc1)C1C=CC=CC12.
What is the InChIKey of 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?
The InChIKey is VTINKQFTRHIMCP-IOOSUAQYSA-N. The full InChI is InChI=1S/C37H37NS/c1-37-24-28(27-17-21-35-31(23-27)30-11-5-8-14-34(30)39-35)18-22-36(37)38(33-13-7-6-12-32(33)37)29-19-15-26(16-20-29)25-9-3-2-4-10-25/h2-9,11-16,18-22,24-25,27,30-34,36H,10,17,23H2,1H3/t25-,27?,30+,31?,32?,33?,34?,36?,37?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 527.78 g/mol, XLogP of 8.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146360037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).