1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione

C40H34O2S3 — CID 143482080

IUPAC1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione
SMILESCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6ccc(CS)cc6)c4C5=O)cc3)cc2)CC1
InChIInChI=1S/C40H34O2S3/c1-25-8-12-27(13-9-25)28-14-16-29(17-15-28)30-18-22-32(23-19-30)45-36-7-3-5-34-38(36)40(42)33-4-2-6-35(37(33)39(34)41)44-31-20-10-26(24-43)11-21-31/h2-7,10-11,14-23,25,27,43H,8-9,12-13,24H2,1H3
InChIKeyDFASABUSJPJUPA-UHFFFAOYSA-N
MW642.91 g/mol
LogP11.15
Rot. Bonds7

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

1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione (PubChem CID 143482080) has the molecular formula C40H34O2S3 and a molecular weight of 642.91 g/mol. Its IUPAC name is 1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione
PubChem CID143482080
Molecular FormulaC40H34O2S3
Molecular Weight642.91 g/mol
Exact Mass642.17
IUPAC Name1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione
SMILESCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6ccc(CS)cc6)c4C5=O)cc3)cc2)CC1
InChIInChI=1S/C40H34O2S3/c1-25-8-12-27(13-9-25)28-14-16-29(17-15-28)30-18-22-32(23-19-30)45-36-7-3-5-34-38(36)40(42)33-4-2-6-35(37(33)39(34)41)44-31-20-10-26(24-43)11-21-31/h2-7,10-11,14-23,25,27,43H,8-9,12-13,24H2,1H3
InChIKeyDFASABUSJPJUPA-UHFFFAOYSA-N
XLogP11.15
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.91
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Related Compounds

1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 142211743
1-(ethylamino)-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 143268284
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
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
1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 59690980
1,8-bis[[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl]-[1,4]benzoxazino[2,3-b]phenoxazine
CID 143482087
1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione
CID 58960649
1-(4-methylcyclohexyl)-4-phenylbenzene
CID 18720904
1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
CID 59690900
1-(4-aminophenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 89229492
fluoromethane;1-(4-methylcyclohexyl)-4-[4-[(4-methylcyclohexyl)methyl]phenyl]benzene
CID 90971028
1-ethylimino-5-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]sulfanyl-10-oxoanthracen-9-olate
CID 59641497

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione?
The IUPAC name of 1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione (CID 143482080) is 1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione is CC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6ccc(CS)cc6)c4C5=O)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione?
The InChIKey is DFASABUSJPJUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O2S3/c1-25-8-12-27(13-9-25)28-14-16-29(17-15-28)30-18-22-32(23-19-30)45-36-7-3-5-34-38(36)40(42)33-4-2-6-35(37(33)39(34)41)44-31-20-10-26(24-43)11-21-31/h2-7,10-11,14-23,25,27,43H,8-9,12-13,24H2,1H3.
What are the key properties of 1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione?
1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione has a molecular weight of 642.91 g/mol, XLogP of 11.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5-[4-(sulfanylmethyl)phenyl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 143482080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).