CID 6394929

C48H52GaO — CID 6394929

IUPAC—
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2[Ga]c2c(-c3c(C)cc(C)cc3C)cccc2-c2c(C)cc(C)cc2C)c(C)c1.O
InChIInChI=1S/2C24H25.Ga.H2O/c2*1-15-10-17(3)23(18(4)11-15)21-8-7-9-22(14-21)24-19(5)12-16(2)13-20(24)6;;/h2*7-13H,1-6H3;;1H2
InChIKeyZFLZMFAEOLXJOR-UHFFFAOYSA-N
MW714.67 g/mol
LogP10.89
Rot. Bonds6

About CID 6394929

CID 6394929 (PubChem CID 6394929) has the molecular formula C48H52GaO and a molecular weight of 714.67 g/mol.

Molecular Properties

Compound NameCID 6394929
PubChem CID6394929
Molecular FormulaC48H52GaO
Molecular Weight714.67 g/mol
Exact Mass713.33
IUPAC Name—
SMILESCc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2[Ga]c2c(-c3c(C)cc(C)cc3C)cccc2-c2c(C)cc(C)cc2C)c(C)c1.O
InChIInChI=1S/2C24H25.Ga.H2O/c2*1-15-10-17(3)23(18(4)11-15)21-8-7-9-22(14-21)24-19(5)12-16(2)13-20(24)6;;/h2*7-13H,1-6H3;;1H2
InChIKeyZFLZMFAEOLXJOR-UHFFFAOYSA-N
XLogP10.89
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.67
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 6394929?
The IUPAC name of CID 6394929 (CID 6394929) is not available.
What is the SMILES notation for CID 6394929?
The canonical SMILES for CID 6394929 is Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2[Ga]c2c(-c3c(C)cc(C)cc3C)cccc2-c2c(C)cc(C)cc2C)c(C)c1.O.
What is the InChIKey of CID 6394929?
The InChIKey is ZFLZMFAEOLXJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25.Ga.H2O/c2*1-15-10-17(3)23(18(4)11-15)21-8-7-9-22(14-21)24-19(5)12-16(2)13-20(24)6;;/h2*7-13H,1-6H3;;1H2.
What are the key properties of CID 6394929?
CID 6394929 has a molecular weight of 714.67 g/mol, XLogP of 10.89, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6394929 is sourced from PubChem (CID 6394929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).