CID 72712281

C38H51AuN2O2 — CID 72712281

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.O=C([O-])C12CC3CC(CC(C3)C1)C2.[Au+]
InChIInChI=1S/C27H36N2.C11H16O2.Au/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;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;/h9-16,18-21H,1-8H3;7-9H,1-6H2,(H,12,13);/q;;+1/p-1
InChIKeyQSRTTXAUMGFRQW-UHFFFAOYSA-M
MW764.81 g/mol
LogP8.92
Rot. Bonds7

About CID 72712281

CID 72712281 (PubChem CID 72712281) has the molecular formula C38H51AuN2O2 and a molecular weight of 764.81 g/mol.

Molecular Properties

Compound NameCID 72712281
PubChem CID72712281
Molecular FormulaC38H51AuN2O2
Molecular Weight764.81 g/mol
Exact Mass764.36
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.O=C([O-])C12CC3CC(CC(C3)C1)C2.[Au+]
InChIInChI=1S/C27H36N2.C11H16O2.Au/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;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;/h9-16,18-21H,1-8H3;7-9H,1-6H2,(H,12,13);/q;;+1/p-1
InChIKeyQSRTTXAUMGFRQW-UHFFFAOYSA-M
XLogP8.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.81
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 72712281?
The IUPAC name of CID 72712281 (CID 72712281) is not available.
What is the SMILES notation for CID 72712281?
The canonical SMILES for CID 72712281 is CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.O=C([O-])C12CC3CC(CC(C3)C1)C2.[Au+].
What is the InChIKey of CID 72712281?
The InChIKey is QSRTTXAUMGFRQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36N2.C11H16O2.Au/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;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;/h9-16,18-21H,1-8H3;7-9H,1-6H2,(H,12,13);/q;;+1/p-1.
What are the key properties of CID 72712281?
CID 72712281 has a molecular weight of 764.81 g/mol, XLogP of 8.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72712281 is sourced from PubChem (CID 72712281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).