bis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane

C38H33NS — CID 146671621

IUPACbis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane
SMILESCc1ccc(S(C2=CC3c4ccccc4N(c4ccccc4)C3C=C2)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C38H33NS/c1-28-17-21-32(22-18-28)40(31-13-7-4-8-14-31,33-23-19-29(2)20-24-33)34-25-26-38-36(27-34)35-15-9-10-16-37(35)39(38)30-11-5-3-6-12-30/h3-27,36,38H,1-2H3
InChIKeyKCMRSIRJZVPVQX-UHFFFAOYSA-N
MW535.76 g/mol
LogP10.34
Rot. Bonds5

About bis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane

bis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane (PubChem CID 146671621) has the molecular formula C38H33NS and a molecular weight of 535.76 g/mol. Its IUPAC name is bis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane.

Molecular Properties

Compound Namebis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane
PubChem CID146671621
Molecular FormulaC38H33NS
Molecular Weight535.76 g/mol
Exact Mass535.23
IUPAC Namebis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane
SMILESCc1ccc(S(C2=CC3c4ccccc4N(c4ccccc4)C3C=C2)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C38H33NS/c1-28-17-21-32(22-18-28)40(31-13-7-4-8-14-31,33-23-19-29(2)20-24-33)34-25-26-38-36(27-34)35-15-9-10-16-37(35)39(38)30-11-5-3-6-12-30/h3-27,36,38H,1-2H3
InChIKeyKCMRSIRJZVPVQX-UHFFFAOYSA-N
XLogP10.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.76
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2H-indol-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)indole
CID 89181288
(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-4-methyl-3-methylidene-4-(2-methylphenyl)pent-1-enyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]indole
CID 117781871
N-[4-(8-fluoro-5,5-diphenyldibenzothiophen-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 134462256
(9-Cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-lambda4-sulfane
CID 146671362
1-(3,5-difluorophenyl)-2-ethenyl-3-[(E)-2-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)ethenyl]-2,3-dihydroindole
CID 177127776
4-(Dimethylaminophenyl)phenyl sulfide
CID 129771601
(2S,3S)-3-[(E,1R)-1,3-diphenylprop-2-enyl]-1-methyl-2-phenyl-2,3-dihydroindole
CID 134958003
(3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole
CID 134999224
CID 139244233
CID 139244233
[3-[3-(10-Fluoro-7a,8-dihydrobenzo[c]carbazol-7-yl)phenyl]phenyl]-triphenyl-lambda4-sulfane
CID 144083061
N-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-N-(4-fluorophenyl)-4-[4-[(1E,12Z)-11-methylidene-20-thia-10-azatetracyclo[11.7.0.04,9.014,19]icosa-1,4,6,8,12,14,16,18-octaen-10-yl]phenyl]aniline
CID 144336920
2-[2-[3-[2-(3,3-Dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
CID 4133670

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane?
The IUPAC name of bis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane (CID 146671621) is bis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane.
What is the SMILES notation for bis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane?
The canonical SMILES for bis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane is Cc1ccc(S(C2=CC3c4ccccc4N(c4ccccc4)C3C=C2)(c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane?
The InChIKey is KCMRSIRJZVPVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NS/c1-28-17-21-32(22-18-28)40(31-13-7-4-8-14-31,33-23-19-29(2)20-24-33)34-25-26-38-36(27-34)35-15-9-10-16-37(35)39(38)30-11-5-3-6-12-30/h3-27,36,38H,1-2H3.
What are the key properties of bis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane?
bis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane has a molecular weight of 535.76 g/mol, XLogP of 10.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-phenyl-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-λ4-sulfane is sourced from PubChem (CID 146671621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).