1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione

C41H48O2S2 — CID 142211748

IUPAC1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione
SMILESCc1ccc(Sc2cccc3c2C(=O)c2cccc(SC4CCCC(C5CCC(C6CCC(C)CC6)CC5)CC4)c2C3=O)cc1
InChIInChI=1S/C41H48O2S2/c1-26-12-16-29(17-13-26)31-20-18-30(19-21-31)28-6-3-7-32(25-22-28)44-36-10-4-8-34-38(36)40(42)35-9-5-11-37(39(35)41(34)43)45-33-23-14-27(2)15-24-33/h4-5,8-11,14-15,23-24,26,28-32H,3,6-7,12-13,16-22,25H2,1-2H3
InChIKeyUNLSKZVPSRYCMW-UHFFFAOYSA-N
MW636.97 g/mol
LogP11.60
Rot. Bonds6

About 1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione

1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione (PubChem CID 142211748) has the molecular formula C41H48O2S2 and a molecular weight of 636.97 g/mol. Its IUPAC name is 1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione
PubChem CID142211748
Molecular FormulaC41H48O2S2
Molecular Weight636.97 g/mol
Exact Mass636.31
IUPAC Name1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione
SMILESCc1ccc(Sc2cccc3c2C(=O)c2cccc(SC4CCCC(C5CCC(C6CCC(C)CC6)CC5)CC4)c2C3=O)cc1
InChIInChI=1S/C41H48O2S2/c1-26-12-16-29(17-13-26)31-20-18-30(19-21-31)28-6-3-7-32(25-22-28)44-36-10-4-8-34-38(36)40(42)35-9-5-11-37(39(35)41(34)43)45-33-23-14-27(2)15-24-33/h4-5,8-11,14-15,23-24,26,28-32H,3,6-7,12-13,16-22,25H2,1-2H3
InChIKeyUNLSKZVPSRYCMW-UHFFFAOYSA-N
XLogP11.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.97
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione?
The IUPAC name of 1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione (CID 142211748) is 1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione is Cc1ccc(Sc2cccc3c2C(=O)c2cccc(SC4CCCC(C5CCC(C6CCC(C)CC6)CC5)CC4)c2C3=O)cc1.
What is the InChIKey of 1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione?
The InChIKey is UNLSKZVPSRYCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48O2S2/c1-26-12-16-29(17-13-26)31-20-18-30(19-21-31)28-6-3-7-32(25-22-28)44-36-10-4-8-34-38(36)40(42)35-9-5-11-37(39(35)41(34)43)45-33-23-14-27(2)15-24-33/h4-5,8-11,14-15,23-24,26,28-32H,3,6-7,12-13,16-22,25H2,1-2H3.
What are the key properties of 1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione?
1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione has a molecular weight of 636.97 g/mol, XLogP of 11.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methylcyclohexyl)cyclohexyl]cycloheptyl]sulfanyl-5-(4-methylphenyl)sulfanylanthracene-9,10-dione is sourced from PubChem (CID 142211748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).