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

C40H42N2O2S2 — CID 56988925

IUPAC1,8-bis[[4-(3-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione
SMILESNC1CCCCC(c2ccc(Sc3cccc4c3C(=O)c3c(Sc5ccc(C6CCCCC(N)C6)cc5)cccc3C4=O)cc2)C1
InChIInChI=1S/C40H42N2O2S2/c41-29-9-3-1-7-27(23-29)25-15-19-31(20-16-25)45-35-13-5-11-33-37(35)40(44)38-34(39(33)43)12-6-14-36(38)46-32-21-17-26(18-22-32)28-8-2-4-10-30(42)24-28/h5-6,11-22,27-30H,1-4,7-10,23-24,41-42H2
InChIKeyBPZHNOQDZVCIFR-UHFFFAOYSA-N
MW646.92 g/mol
LogP9.51
Rot. Bonds6

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

1,8-bis[[4-(3-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione (PubChem CID 56988925) has the molecular formula C40H42N2O2S2 and a molecular weight of 646.92 g/mol. Its IUPAC name is 1,8-bis[[4-(3-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis[[4-(3-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione
PubChem CID56988925
Molecular FormulaC40H42N2O2S2
Molecular Weight646.92 g/mol
Exact Mass646.27
IUPAC Name1,8-bis[[4-(3-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione
SMILESNC1CCCCC(c2ccc(Sc3cccc4c3C(=O)c3c(Sc5ccc(C6CCCCC(N)C6)cc5)cccc3C4=O)cc2)C1
InChIInChI=1S/C40H42N2O2S2/c41-29-9-3-1-7-27(23-29)25-15-19-31(20-16-25)45-35-13-5-11-33-37(35)40(44)38-34(39(33)43)12-6-14-36(38)46-32-21-17-26(18-22-32)28-8-2-4-10-30(42)24-28/h5-6,11-22,27-30H,1-4,7-10,23-24,41-42H2
InChIKeyBPZHNOQDZVCIFR-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-(3-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione?
The IUPAC name of 1,8-bis[[4-(3-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione (CID 56988925) is 1,8-bis[[4-(3-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis[[4-(3-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione?
The canonical SMILES for 1,8-bis[[4-(3-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione is NC1CCCCC(c2ccc(Sc3cccc4c3C(=O)c3c(Sc5ccc(C6CCCCC(N)C6)cc5)cccc3C4=O)cc2)C1.
What is the InChIKey of 1,8-bis[[4-(3-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione?
The InChIKey is BPZHNOQDZVCIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O2S2/c41-29-9-3-1-7-27(23-29)25-15-19-31(20-16-25)45-35-13-5-11-33-37(35)40(44)38-34(39(33)43)12-6-14-36(38)46-32-21-17-26(18-22-32)28-8-2-4-10-30(42)24-28/h5-6,11-22,27-30H,1-4,7-10,23-24,41-42H2.
What are the key properties of 1,8-bis[[4-(3-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione?
1,8-bis[[4-(3-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-(3-aminocycloheptyl)phenyl]sulfanyl]anthracene-9,10-dione is sourced from PubChem (CID 56988925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).