1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione

C42H38O2S2 — CID 142211743

IUPAC1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
SMILESCCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6ccc(C)cc6)c4C5=O)cc3)cc2)CC1
InChIInChI=1S/C42H38O2S2/c1-3-6-28-13-15-29(16-14-28)30-17-19-31(20-18-30)32-21-25-34(26-22-32)46-38-10-5-8-36-40(38)42(44)35-7-4-9-37(39(35)41(36)43)45-33-23-11-27(2)12-24-33/h4-5,7-12,17-26,28-29H,3,6,13-16H2,1-2H3
InChIKeyBYXJZRIBEQMFEM-UHFFFAOYSA-N
MW638.90 g/mol
LogP11.81
Rot. Bonds8

About 1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione

1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione (PubChem CID 142211743) has the molecular formula C42H38O2S2 and a molecular weight of 638.90 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
PubChem CID142211743
Molecular FormulaC42H38O2S2
Molecular Weight638.90 g/mol
Exact Mass638.23
IUPAC Name1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
SMILESCCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6ccc(C)cc6)c4C5=O)cc3)cc2)CC1
InChIInChI=1S/C42H38O2S2/c1-3-6-28-13-15-29(16-14-28)30-17-19-31(20-18-30)32-21-25-34(26-22-32)46-38-10-5-8-36-40(38)42(44)35-7-4-9-37(39(35)41(36)43)45-33-23-11-27(2)12-24-33/h4-5,7-12,17-26,28-29H,3,6,13-16H2,1-2H3
InChIKeyBYXJZRIBEQMFEM-UHFFFAOYSA-N
XLogP11.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione with MolForge

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Related Compounds

1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione
CID 143482080
1-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]sulfanyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5,8-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione
CID 142211755
1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 59690980
4-(4-hexylphenyl)sulfanyl-5-(4-methylcyclohexa-1,3-dien-1-yl)sulfanyl-1-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 142211797
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
1,4-bis[(4-tert-butylphenyl)sulfanyl]-5-(4-methylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione;1,5-bis(4-methylanilino)-4-(4-methylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione;1,4,5-tris[(4-methylphenyl)sulfanyl]-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 162128416
1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 143268284
1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione
CID 58960649
1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate
CID 59641497
1-(4-phenylphenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 71414553
1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione
CID 142211748
7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]naphthalene
CID 162014078

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The IUPAC name of 1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione (CID 142211743) is 1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione is CCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6ccc(C)cc6)c4C5=O)cc3)cc2)CC1.
What is the InChIKey of 1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The InChIKey is BYXJZRIBEQMFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38O2S2/c1-3-6-28-13-15-29(16-14-28)30-17-19-31(20-18-30)32-21-25-34(26-22-32)46-38-10-5-8-36-40(38)42(44)35-7-4-9-37(39(35)41(36)43)45-33-23-11-27(2)12-24-33/h4-5,7-12,17-26,28-29H,3,6,13-16H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione has a molecular weight of 638.90 g/mol, XLogP of 11.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 142211743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).