cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane

C38H31GaN2O3 — CID 20617968

IUPACcyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane
SMILESCc1ccc2c(-c3ccccc3)ccc(O[Ga](OC3=CC=CCC3)Oc3ccc(-c4ccccc4)c4ccc(C)nc34)c2n1
InChIInChI=1S/2C16H13NO.C6H8O.Ga/c2*1-11-7-8-14-13(12-5-3-2-4-6-12)9-10-15(18)16(14)17-11;7-6-4-2-1-3-5-6;/h2*2-10,18H,1H3;1-2,4,7H,3,5H2;/q;;;+3/p-3
InChIKeyHSVPEKDFIWWABE-UHFFFAOYSA-K
MW633.40 g/mol
LogP9.43
Rot. Bonds8

About cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane

cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane (PubChem CID 20617968) has the molecular formula C38H31GaN2O3 and a molecular weight of 633.40 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane
PubChem CID20617968
Molecular FormulaC38H31GaN2O3
Molecular Weight633.40 g/mol
Exact Mass632.16
IUPAC Namecyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane
SMILESCc1ccc2c(-c3ccccc3)ccc(O[Ga](OC3=CC=CCC3)Oc3ccc(-c4ccccc4)c4ccc(C)nc34)c2n1
InChIInChI=1S/2C16H13NO.C6H8O.Ga/c2*1-11-7-8-14-13(12-5-3-2-4-6-12)9-10-15(18)16(14)17-11;7-6-4-2-1-3-5-6;/h2*2-10,18H,1H3;1-2,4,7H,3,5H2;/q;;;+3/p-3
InChIKeyHSVPEKDFIWWABE-UHFFFAOYSA-K
XLogP9.43
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.40
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cunilate
CID 56840841
Lithium tetra(2-methyl-8-hydroxyquinolinato)boron
CID 23714786
Zinc bis(2-methylquinolin-8-olate)
CID 67132017
Bis(8-hydroxy-2-methylquinoline)-(4-phenylphenoxy)aluminum
CID 24941210
Diisopropoxybis(chinoline-8-olato)titanium(IV)
CID 24202322
Zinc 8-hydroxyquinolinate
CID 162394451
(T-4)-Bis(8-quinolinolato-I masculineN1,I masculineO8)manganese
CID 171041055
tri(quinolin-8-yloxy)(111In)indigane
CID 16682728
2,2'-(perfluoro-[1,1'-biphenyl]-2,2'-diyl)bis(2-([1,1'-biphenyl]-2-yl)-2H-2l4,3l4-[1,3,2]oxazaborolo[5,4,3-ij]quinoline)
CID 139173409
CID 168338853
CID 168338853
Tetrakis[(2-methylquinolin-8-yl)oxy]boranuide
CID 4362975
Aluminum;bis(2-methyl-6-(trifluoromethyl)quinolin-8-olate);naphthalen-2-olate
CID 23023294

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane?
The IUPAC name of cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane (CID 20617968) is cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane.
What is the SMILES notation for cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane?
The canonical SMILES for cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane is Cc1ccc2c(-c3ccccc3)ccc(O[Ga](OC3=CC=CCC3)Oc3ccc(-c4ccccc4)c4ccc(C)nc34)c2n1.
What is the InChIKey of cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane?
The InChIKey is HSVPEKDFIWWABE-UHFFFAOYSA-K. The full InChI is InChI=1S/2C16H13NO.C6H8O.Ga/c2*1-11-7-8-14-13(12-5-3-2-4-6-12)9-10-15(18)16(14)17-11;7-6-4-2-1-3-5-6;/h2*2-10,18H,1H3;1-2,4,7H,3,5H2;/q;;;+3/p-3.
What are the key properties of cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane?
cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane has a molecular weight of 633.40 g/mol, XLogP of 9.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yloxy-bis[(2-methyl-5-phenylquinolin-8-yl)oxy]gallane is sourced from PubChem (CID 20617968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).