1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione

C38H38N2O2S2 — CID 57190631

IUPAC1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione
SMILESNC1CCCC(c2ccc(Sc3cccc4c3C(=O)c3c(Sc5ccc(C6CCCC(N)C6)cc5)cccc3C4=O)cc2)C1
InChIInChI=1S/C38H38N2O2S2/c39-27-7-1-5-25(21-27)23-13-17-29(18-14-23)43-33-11-3-9-31-35(33)38(42)36-32(37(31)41)10-4-12-34(36)44-30-19-15-24(16-20-30)26-6-2-8-28(40)22-26/h3-4,9-20,25-28H,1-2,5-8,21-22,39-40H2
InChIKeyHTXCXDKPBQEYSQ-UHFFFAOYSA-N
MW618.87 g/mol
LogP8.73
Rot. Bonds6

About 1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione

1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione (PubChem CID 57190631) has the molecular formula C38H38N2O2S2 and a molecular weight of 618.87 g/mol. Its IUPAC name is 1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione
PubChem CID57190631
Molecular FormulaC38H38N2O2S2
Molecular Weight618.87 g/mol
Exact Mass618.24
IUPAC Name1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione
SMILESNC1CCCC(c2ccc(Sc3cccc4c3C(=O)c3c(Sc5ccc(C6CCCC(N)C6)cc5)cccc3C4=O)cc2)C1
InChIInChI=1S/C38H38N2O2S2/c39-27-7-1-5-25(21-27)23-13-17-29(18-14-23)43-33-11-3-9-31-35(33)38(42)36-32(37(31)41)10-4-12-34(36)44-30-19-15-24(16-20-30)26-6-2-8-28(40)22-26/h3-4,9-20,25-28H,1-2,5-8,21-22,39-40H2
InChIKeyHTXCXDKPBQEYSQ-UHFFFAOYSA-N
XLogP8.73
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.87
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione?
The IUPAC name of 1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione (CID 57190631) is 1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione?
The canonical SMILES for 1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione is NC1CCCC(c2ccc(Sc3cccc4c3C(=O)c3c(Sc5ccc(C6CCCC(N)C6)cc5)cccc3C4=O)cc2)C1.
What is the InChIKey of 1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione?
The InChIKey is HTXCXDKPBQEYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O2S2/c39-27-7-1-5-25(21-27)23-13-17-29(18-14-23)43-33-11-3-9-31-35(33)38(42)36-32(37(31)41)10-4-12-34(36)44-30-19-15-24(16-20-30)26-6-2-8-28(40)22-26/h3-4,9-20,25-28H,1-2,5-8,21-22,39-40H2.
What are the key properties of 1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione?
1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione has a molecular weight of 618.87 g/mol, XLogP of 8.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[[4-(3-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione is sourced from PubChem (CID 57190631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).