2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione

C34H46N2O6S2 — CID 46851998

IUPAC2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione
SMILESCC(C)(C)C1CCCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)N4CCCC(C(C)(C)C)CC4)ccc2C3=O)CC1
InChIInChI=1S/C34H46N2O6S2/c1-33(2,3)23-9-7-17-35(19-15-23)43(39,40)25-11-13-27-29(21-25)32(38)30-22-26(12-14-28(30)31(27)37)44(41,42)36-18-8-10-24(16-20-36)34(4,5)6/h11-14,21-24H,7-10,15-20H2,1-6H3
InChIKeyHOFJNVGEDCWCDQ-UHFFFAOYSA-N
MW642.88 g/mol
LogP6.14
Rot. Bonds4

About 2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione

2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione (PubChem CID 46851998) has the molecular formula C34H46N2O6S2 and a molecular weight of 642.88 g/mol. Its IUPAC name is 2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione
PubChem CID46851998
Molecular FormulaC34H46N2O6S2
Molecular Weight642.88 g/mol
Exact Mass642.28
IUPAC Name2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione
SMILESCC(C)(C)C1CCCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)N4CCCC(C(C)(C)C)CC4)ccc2C3=O)CC1
InChIInChI=1S/C34H46N2O6S2/c1-33(2,3)23-9-7-17-35(19-15-23)43(39,40)25-11-13-27-29(21-25)32(38)30-22-26(12-14-28(30)31(27)37)44(41,42)36-18-8-10-24(16-20-36)34(4,5)6/h11-14,21-24H,7-10,15-20H2,1-6H3
InChIKeyHOFJNVGEDCWCDQ-UHFFFAOYSA-N
XLogP6.14
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.88
LogP ≤ 56.14
H-Bond Donors ≤ 50
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 2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione?
The IUPAC name of 2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione (CID 46851998) is 2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione.
What is the SMILES notation for 2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione?
The canonical SMILES for 2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione is CC(C)(C)C1CCCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)N4CCCC(C(C)(C)C)CC4)ccc2C3=O)CC1.
What is the InChIKey of 2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione?
The InChIKey is HOFJNVGEDCWCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O6S2/c1-33(2,3)23-9-7-17-35(19-15-23)43(39,40)25-11-13-27-29(21-25)32(38)30-22-26(12-14-28(30)31(27)37)44(41,42)36-18-8-10-24(16-20-36)34(4,5)6/h11-14,21-24H,7-10,15-20H2,1-6H3.
What are the key properties of 2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione?
2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione has a molecular weight of 642.88 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[(4-tert-butylazepan-1-yl)sulfonyl]anthracene-9,10-dione is sourced from PubChem (CID 46851998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).