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

C40H46N2O2S2 — CID 70369573

IUPAC1,8-bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione
SMILESCCCCCC(N)Cc1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(CC(N)CCCCC)cc4)cccc2C3=O)cc1
InChIInChI=1S/C40H46N2O2S2/c1-3-5-7-11-29(41)25-27-17-21-31(22-18-27)45-35-15-9-13-33-37(35)40(44)38-34(39(33)43)14-10-16-36(38)46-32-23-19-28(20-24-32)26-30(42)12-8-6-4-2/h9-10,13-24,29-30H,3-8,11-12,25-26,41-42H2,1-2H3
InChIKeyUEIMEWKZHUXVMN-UHFFFAOYSA-N
MW650.95 g/mol
LogP9.66
Rot. Bonds16

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

1,8-bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione (PubChem CID 70369573) has the molecular formula C40H46N2O2S2 and a molecular weight of 650.95 g/mol. Its IUPAC name is 1,8-bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione
PubChem CID70369573
Molecular FormulaC40H46N2O2S2
Molecular Weight650.95 g/mol
Exact Mass650.30
IUPAC Name1,8-bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione
SMILESCCCCCC(N)Cc1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(CC(N)CCCCC)cc4)cccc2C3=O)cc1
InChIInChI=1S/C40H46N2O2S2/c1-3-5-7-11-29(41)25-27-17-21-31(22-18-27)45-35-15-9-13-33-37(35)40(44)38-34(39(33)43)14-10-16-36(38)46-32-23-19-28(20-24-32)26-30(42)12-8-6-4-2/h9-10,13-24,29-30H,3-8,11-12,25-26,41-42H2,1-2H3
InChIKeyUEIMEWKZHUXVMN-UHFFFAOYSA-N
XLogP9.66
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.95
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
1,8-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
1,8-Bis[(2-amino-4-octylphenyl)sulfanyl]anthracene-9,10-dione
CID 15131539
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
1,5-Bis[(4-tert-butylphenyl)sulfanyl]-4-phenylsulfanylanthracene-9,10-dione
CID 20402930
1-(4-Nonylphenyl)sulfanyl-5-phenylsulfanylanthracene-9,10-dione
CID 20429730

Frequently Asked Questions

What is the IUPAC name of 1,8-bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione?
The IUPAC name of 1,8-bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione (CID 70369573) is 1,8-bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione?
The canonical SMILES for 1,8-bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione is CCCCCC(N)Cc1ccc(Sc2cccc3c2C(=O)c2c(Sc4ccc(CC(N)CCCCC)cc4)cccc2C3=O)cc1.
What is the InChIKey of 1,8-bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione?
The InChIKey is UEIMEWKZHUXVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O2S2/c1-3-5-7-11-29(41)25-27-17-21-31(22-18-27)45-35-15-9-13-33-37(35)40(44)38-34(39(33)43)14-10-16-36(38)46-32-23-19-28(20-24-32)26-30(42)12-8-6-4-2/h9-10,13-24,29-30H,3-8,11-12,25-26,41-42H2,1-2H3.
What are the key properties of 1,8-bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione?
1,8-bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione has a molecular weight of 650.95 g/mol, XLogP of 9.66, 16 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-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione is sourced from PubChem (CID 70369573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).