(9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane

C36H31F2NS — CID 146671362

IUPAC(9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane
SMILESFC1=CCC(S(c2ccccc2)(c2ccc(F)cc2)c2ccc3c(c2)C2C=CC=CC2N3C2=CC=CCC2)C=C1
InChIInChI=1S/C36H31F2NS/c37-26-15-19-30(20-16-26)40(29-11-5-2-6-12-29,31-21-17-27(38)18-22-31)32-23-24-36-34(25-32)33-13-7-8-14-35(33)39(36)28-9-3-1-4-10-28/h1-3,5-9,11-21,23-25,31,33,35H,4,10,22H2
InChIKeyWIUYRPDOFAZTAJ-UHFFFAOYSA-N
MW547.71 g/mol
LogP9.92
Rot. Bonds5

About (9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane

(9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane (PubChem CID 146671362) has the molecular formula C36H31F2NS and a molecular weight of 547.71 g/mol. Its IUPAC name is (9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane.

Molecular Properties

Compound Name(9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane
PubChem CID146671362
Molecular FormulaC36H31F2NS
Molecular Weight547.71 g/mol
Exact Mass547.21
IUPAC Name(9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane
SMILESFC1=CCC(S(c2ccccc2)(c2ccc(F)cc2)c2ccc3c(c2)C2C=CC=CC2N3C2=CC=CCC2)C=C1
InChIInChI=1S/C36H31F2NS/c37-26-15-19-30(20-16-26)40(29-11-5-2-6-12-29,31-21-17-27(38)18-22-31)32-23-24-36-34(25-32)33-13-7-8-14-35(33)39(36)28-9-3-1-4-10-28/h1-3,5-9,11-21,23-25,31,33,35H,4,10,22H2
InChIKeyWIUYRPDOFAZTAJ-UHFFFAOYSA-N
XLogP9.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane with MolForge

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Launch Full Analysis

Related Compounds

(11R,16S)-14-[4,4-bis(4-fluorophenyl)butyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302548
14-[4,4-Bis(4-fluorophenyl)butyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 22735935
(4aS,9bS)-6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 57847341
(4aR,9bR)-6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 68816852
(11R,16S)-14-[4,4-bis(4-fluorophenyl)but-3-enyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 69843856
6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 76581906
(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
4-benzylsulfanyl-2-[(E)-but-1-enyl]-N-[3-(3-fluorophenyl)cyclopentyl]aniline
CID 117746913
(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
3-(3-Benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
CID 134361001
(4aS)-6-(4-fluorophenyl)sulfanyl-2,5-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 143131410
5-(4-Fluorophenyl)sulfanyl-1-(1-methylpiperidin-4-yl)-2,3-dihydroindole
CID 149026615

Frequently Asked Questions

What is the IUPAC name of (9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane?
The IUPAC name of (9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane (CID 146671362) is (9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane.
What is the SMILES notation for (9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane?
The canonical SMILES for (9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane is FC1=CCC(S(c2ccccc2)(c2ccc(F)cc2)c2ccc3c(c2)C2C=CC=CC2N3C2=CC=CCC2)C=C1.
What is the InChIKey of (9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane?
The InChIKey is WIUYRPDOFAZTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2NS/c37-26-15-19-30(20-16-26)40(29-11-5-2-6-12-29,31-21-17-27(38)18-22-31)32-23-24-36-34(25-32)33-13-7-8-14-35(33)39(36)28-9-3-1-4-10-28/h1-3,5-9,11-21,23-25,31,33,35H,4,10,22H2.
What are the key properties of (9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane?
(9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane has a molecular weight of 547.71 g/mol, XLogP of 9.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9-cyclohexa-1,3-dien-1-yl-4b,8a-dihydrocarbazol-3-yl)-(4-fluorocyclohexa-2,4-dien-1-yl)-(4-fluorophenyl)-phenyl-λ4-sulfane is sourced from PubChem (CID 146671362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).