9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene

C43H38S3 — CID 102076254

IUPAC9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene
SMILESCc1ccc(SC2=CCCCc3cc4c(c(C5c6ccccc6Sc6ccccc65)c32)C(Sc2ccc(C)cc2)=CCCC4)cc1
InChIInChI=1S/C43H38S3/c1-28-19-23-32(24-20-28)44-38-17-7-3-11-30-27-31-12-4-8-18-39(45-33-25-21-29(2)22-26-33)41(31)43(40(30)38)42-34-13-5-9-15-36(34)46-37-16-10-6-14-35(37)42/h5-6,9-10,13-27,42H,3-4,7-8,11-12H2,1-2H3
InChIKeyVFYKEDJMCHNKLJ-UHFFFAOYSA-N
MW650.98 g/mol
LogP12.89
Rot. Bonds5

About 9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene

9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene (PubChem CID 102076254) has the molecular formula C43H38S3 and a molecular weight of 650.98 g/mol. Its IUPAC name is 9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene.

Molecular Properties

Compound Name9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene
PubChem CID102076254
Molecular FormulaC43H38S3
Molecular Weight650.98 g/mol
Exact Mass650.21
IUPAC Name9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene
SMILESCc1ccc(SC2=CCCCc3cc4c(c(C5c6ccccc6Sc6ccccc65)c32)C(Sc2ccc(C)cc2)=CCCC4)cc1
InChIInChI=1S/C43H38S3/c1-28-19-23-32(24-20-28)44-38-17-7-3-11-30-27-31-12-4-8-18-39(45-33-25-21-29(2)22-26-33)41(31)43(40(30)38)42-34-13-5-9-15-36(34)46-37-16-10-6-14-35(37)42/h5-6,9-10,13-27,42H,3-4,7-8,11-12H2,1-2H3
InChIKeyVFYKEDJMCHNKLJ-UHFFFAOYSA-N
XLogP12.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.98
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene with MolForge

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Related Compounds

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ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine
CID 90870918
1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
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5-(4-methylphenyl)sulfanylbenzene-1,3-diamine
CID 139969677
N-methyl-6-(3-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 172842465
(6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 826443
2-phenylsulfanylcyclohept-2-en-1-one
CID 13029193
6-(2-chloro-4-methylphenoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62671113
(9S)-9-(benzenesulfonyl)-2-methyl-9H-thioxanthene
CID 1186925
1,2,3-tris(4-methylphenyl)-9H-thioxanthene
CID 159767836
acetic acid;2-(4-methylphenyl)sulfanylcyclohex-2-en-1-ol
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Frequently Asked Questions

What is the IUPAC name of 9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene?
The IUPAC name of 9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene (CID 102076254) is 9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene.
What is the SMILES notation for 9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene?
The canonical SMILES for 9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene is Cc1ccc(SC2=CCCCc3cc4c(c(C5c6ccccc6Sc6ccccc65)c32)C(Sc2ccc(C)cc2)=CCCC4)cc1.
What is the InChIKey of 9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene?
The InChIKey is VFYKEDJMCHNKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38S3/c1-28-19-23-32(24-20-28)44-38-17-7-3-11-30-27-31-12-4-8-18-39(45-33-25-21-29(2)22-26-33)41(31)43(40(30)38)42-34-13-5-9-15-36(34)46-37-16-10-6-14-35(37)42/h5-6,9-10,13-27,42H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene?
9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene has a molecular weight of 650.98 g/mol, XLogP of 12.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4,16-bis[(4-methylphenyl)sulfanyl]-2-tricyclo[9.5.0.03,9]hexadeca-1(11),2,4,9,15-pentaenyl]-9H-thioxanthene is sourced from PubChem (CID 102076254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).