CID 101393152

C33H42CuN2O — CID 101393152

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[CH]N(c2c(C(C)C)cccc2C(C)C)C=C1.[Cu+].[O-]c1ccccc1
InChIInChI=1S/C27H37N2.C6H6O.Cu/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;7-6-4-2-1-3-5-6;/h9-21H,1-8H3;1-5,7H;/q;;+1/p-1
InChIKeyXEMIUHIQEZSUON-UHFFFAOYSA-M
MW546.26 g/mol
LogP8.85
Rot. Bonds6

About CID 101393152

CID 101393152 (PubChem CID 101393152) has the molecular formula C33H42CuN2O and a molecular weight of 546.26 g/mol.

Molecular Properties

Compound NameCID 101393152
PubChem CID101393152
Molecular FormulaC33H42CuN2O
Molecular Weight546.26 g/mol
Exact Mass545.26
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[CH]N(c2c(C(C)C)cccc2C(C)C)C=C1.[Cu+].[O-]c1ccccc1
InChIInChI=1S/C27H37N2.C6H6O.Cu/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;7-6-4-2-1-3-5-6;/h9-21H,1-8H3;1-5,7H;/q;;+1/p-1
InChIKeyXEMIUHIQEZSUON-UHFFFAOYSA-M
XLogP8.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.26
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 101393152?
The IUPAC name of CID 101393152 (CID 101393152) is not available.
What is the SMILES notation for CID 101393152?
The canonical SMILES for CID 101393152 is CC(C)c1cccc(C(C)C)c1N1[CH]N(c2c(C(C)C)cccc2C(C)C)C=C1.[Cu+].[O-]c1ccccc1.
What is the InChIKey of CID 101393152?
The InChIKey is XEMIUHIQEZSUON-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H37N2.C6H6O.Cu/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;7-6-4-2-1-3-5-6;/h9-21H,1-8H3;1-5,7H;/q;;+1/p-1.
What are the key properties of CID 101393152?
CID 101393152 has a molecular weight of 546.26 g/mol, XLogP of 8.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101393152 is sourced from PubChem (CID 101393152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).