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

C40H42N2O2S2 — CID 70369540

IUPAC1,8-bis[[4-(2-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione
SMILESNC1CCCCCC1c1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(C5CCCCCC5N)cc4)cccc2C3=O)cc1
InChIInChI=1S/C40H42N2O2S2/c41-33-13-5-1-3-9-29(33)25-17-21-27(22-18-25)45-35-15-7-11-31-37(35)40(44)38-32(39(31)43)12-8-16-36(38)46-28-23-19-26(20-24-28)30-10-4-2-6-14-34(30)42/h7-8,11-12,15-24,29-30,33-34H,1-6,9-10,13-14,41-42H2
InChIKeyPDFAJTRIOFIOBH-UHFFFAOYSA-N
MW646.92 g/mol
LogP9.51
Rot. Bonds6

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

1,8-bis[[4-(2-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione (PubChem CID 70369540) has the molecular formula C40H42N2O2S2 and a molecular weight of 646.92 g/mol. Its IUPAC name is 1,8-bis[[4-(2-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis[[4-(2-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione
PubChem CID70369540
Molecular FormulaC40H42N2O2S2
Molecular Weight646.92 g/mol
Exact Mass646.27
IUPAC Name1,8-bis[[4-(2-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione
SMILESNC1CCCCCC1c1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(C5CCCCCC5N)cc4)cccc2C3=O)cc1
InChIInChI=1S/C40H42N2O2S2/c41-33-13-5-1-3-9-29(33)25-17-21-27(22-18-25)45-35-15-7-11-31-37(35)40(44)38-32(39(31)43)12-8-16-36(38)46-28-23-19-26(20-24-28)30-10-4-2-6-14-34(30)42/h7-8,11-12,15-24,29-30,33-34H,1-6,9-10,13-14,41-42H2
InChIKeyPDFAJTRIOFIOBH-UHFFFAOYSA-N
XLogP9.51
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.92
LogP ≤ 59.51
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-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione?
The IUPAC name of 1,8-bis[[4-(2-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione (CID 70369540) is 1,8-bis[[4-(2-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis[[4-(2-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione?
The canonical SMILES for 1,8-bis[[4-(2-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione is NC1CCCCCC1c1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(C5CCCCCC5N)cc4)cccc2C3=O)cc1.
What is the InChIKey of 1,8-bis[[4-(2-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione?
The InChIKey is PDFAJTRIOFIOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O2S2/c41-33-13-5-1-3-9-29(33)25-17-21-27(22-18-25)45-35-15-7-11-31-37(35)40(44)38-32(39(31)43)12-8-16-36(38)46-28-23-19-26(20-24-28)30-10-4-2-6-14-34(30)42/h7-8,11-12,15-24,29-30,33-34H,1-6,9-10,13-14,41-42H2.
What are the key properties of 1,8-bis[[4-(2-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione?
1,8-bis[[4-(2-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione has a molecular weight of 646.92 g/mol, XLogP of 9.51, 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-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione is sourced from PubChem (CID 70369540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).