1,8-bis[[4-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione

C38H38N2O2S2 — CID 70369591

IUPAC1,8-bis[[4-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione
SMILESNC1CCCCC1c1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(C5CCCCC5N)cc4)cccc2C3=O)cc1
InChIInChI=1S/C38H38N2O2S2/c39-31-11-3-1-7-27(31)23-15-19-25(20-16-23)43-33-13-5-9-29-35(33)38(42)36-30(37(29)41)10-6-14-34(36)44-26-21-17-24(18-22-26)28-8-2-4-12-32(28)40/h5-6,9-10,13-22,27-28,31-32H,1-4,7-8,11-12,39-40H2
InChIKeyPWHWTHRVPYNOEN-UHFFFAOYSA-N
MW618.87 g/mol
LogP8.73
Rot. Bonds6

About 1,8-bis[[4-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione

1,8-bis[[4-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione (PubChem CID 70369591) has the molecular formula C38H38N2O2S2 and a molecular weight of 618.87 g/mol. Its IUPAC name is 1,8-bis[[4-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis[[4-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione
PubChem CID70369591
Molecular FormulaC38H38N2O2S2
Molecular Weight618.87 g/mol
Exact Mass618.24
IUPAC Name1,8-bis[[4-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione
SMILESNC1CCCCC1c1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(C5CCCCC5N)cc4)cccc2C3=O)cc1
InChIInChI=1S/C38H38N2O2S2/c39-31-11-3-1-7-27(31)23-15-19-25(20-16-23)43-33-13-5-9-29-35(33)38(42)36-30(37(29)41)10-6-14-34(36)44-26-21-17-24(18-22-26)28-8-2-4-12-32(28)40/h5-6,9-10,13-22,27-28,31-32H,1-4,7-8,11-12,39-40H2
InChIKeyPWHWTHRVPYNOEN-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-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione?
The IUPAC name of 1,8-bis[[4-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione (CID 70369591) is 1,8-bis[[4-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis[[4-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione?
The canonical SMILES for 1,8-bis[[4-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione is NC1CCCCC1c1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(C5CCCCC5N)cc4)cccc2C3=O)cc1.
What is the InChIKey of 1,8-bis[[4-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione?
The InChIKey is PWHWTHRVPYNOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O2S2/c39-31-11-3-1-7-27(31)23-15-19-25(20-16-23)43-33-13-5-9-29-35(33)38(42)36-30(37(29)41)10-6-14-34(36)44-26-21-17-24(18-22-26)28-8-2-4-12-32(28)40/h5-6,9-10,13-22,27-28,31-32H,1-4,7-8,11-12,39-40H2.
What are the key properties of 1,8-bis[[4-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione?
1,8-bis[[4-(2-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-(2-aminocyclohexyl)phenyl]sulfanyl]anthracene-9,10-dione is sourced from PubChem (CID 70369591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).