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

C40H46N2O2S2 — CID 57239076

IUPAC1,8-bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione
SMILESCCCC(CC(C)N)c1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(C(CCC)CC(C)N)cc4)cccc2C3=O)cc1
InChIInChI=1S/C40H46N2O2S2/c1-5-9-29(23-25(3)41)27-15-19-31(20-16-27)45-35-13-7-11-33-37(35)40(44)38-34(39(33)43)12-8-14-36(38)46-32-21-17-28(18-22-32)30(10-6-2)24-26(4)42/h7-8,11-22,25-26,29-30H,5-6,9-10,23-24,41-42H2,1-4H3
InChIKeyVXNLMWRSUWSHII-UHFFFAOYSA-N
MW650.95 g/mol
LogP10.01
Rot. Bonds14

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

1,8-bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione (PubChem CID 57239076) has the molecular formula C40H46N2O2S2 and a molecular weight of 650.95 g/mol. Its IUPAC name is 1,8-bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione
PubChem CID57239076
Molecular FormulaC40H46N2O2S2
Molecular Weight650.95 g/mol
Exact Mass650.30
IUPAC Name1,8-bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione
SMILESCCCC(CC(C)N)c1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(C(CCC)CC(C)N)cc4)cccc2C3=O)cc1
InChIInChI=1S/C40H46N2O2S2/c1-5-9-29(23-25(3)41)27-15-19-31(20-16-27)45-35-13-7-11-33-37(35)40(44)38-34(39(33)43)12-8-14-36(38)46-32-21-17-28(18-22-32)30(10-6-2)24-26(4)42/h7-8,11-22,25-26,29-30H,5-6,9-10,23-24,41-42H2,1-4H3
InChIKeyVXNLMWRSUWSHII-UHFFFAOYSA-N
XLogP10.01
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.95
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,8-bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione with MolForge

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Related Compounds

9,10-Anthracenedione, 1,5-bis[(4-methylphenyl)thio]-
CID 11004910
1-((4-(1,1-Dimethylethyl)phenyl)thio)-5-(phenylthio)anthraquinone
CID 14692585
1-[4-(2-Methylpropyl)phenyl]sulfanyl-5-[4-methyl-3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
CID 53793062
1-[4-[4-(4-Pentylcyclohexyl)phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
CID 59690941
1-[4-[4-[4-[4-(4-Pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
CID 59690961
1,8-Bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione
CID 291330
1,8-Bis[(4-butylphenyl)sulfanyl]anthracene-9,10-dione
CID 291335
1,5-Bis[(4-octylphenyl)sulfanyl]anthracene-9,10-dione
CID 5238813
1-(4-Tert-butylphenyl)sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)anthracene-9,10-dione
CID 14047209
1-((4-(tert-Butyl)phenyl)thio)-5-(naphthalen-2-ylthio)anthracene-9,10-dione
CID 14149639
1,2-Diethyl-4,5-bis(phenylsulfanyl)anthracene-9,10-dione
CID 18791830
1-[4-[6-(Dimethylamino)hexyl]phenyl]sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 20252575

Frequently Asked Questions

What is the IUPAC name of 1,8-bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione?
The IUPAC name of 1,8-bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione (CID 57239076) is 1,8-bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione?
The canonical SMILES for 1,8-bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione is CCCC(CC(C)N)c1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(C(CCC)CC(C)N)cc4)cccc2C3=O)cc1.
What is the InChIKey of 1,8-bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione?
The InChIKey is VXNLMWRSUWSHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O2S2/c1-5-9-29(23-25(3)41)27-15-19-31(20-16-27)45-35-13-7-11-33-37(35)40(44)38-34(39(33)43)12-8-14-36(38)46-32-21-17-28(18-22-32)30(10-6-2)24-26(4)42/h7-8,11-22,25-26,29-30H,5-6,9-10,23-24,41-42H2,1-4H3.
What are the key properties of 1,8-bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione?
1,8-bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione has a molecular weight of 650.95 g/mol, XLogP of 10.01, 14 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-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione is sourced from PubChem (CID 57239076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).