Ga-OEP

C37H46GaN4 — CID 16683905

IUPAC—
SMILESCCCc1c(CC)c2n3c1/C=C1\N=C(/C=c4/c(CC)c(CC)/c(n4[Ga]3)=C/C3=N/C(=C\2)C(CC)=C3CC)C(CC)=C1CC
InChIInChI=1S/C37H46N4.Ga/c1-9-17-29-28(16-8)36-20-34-25(13-5)24(12-4)32(39-34)18-30-22(10-2)23(11-3)31(38-30)19-33-26(14-6)27(15-7)35(40-33)21-37(29)41-36;/h18-21H,9-17H2,1-8H3;/q-2;+2/b30-18-,31-19-,32-18-,33-19-,34-20-,35-21-,36-20-,37-21-;
InChIKeyWLUVSMHRWHEMTR-MJYCZNDISA-N
MW616.53 g/mol
LogP7.27
Rot. Bonds9

About Ga-OEP

Ga-OEP (PubChem CID 16683905) has the molecular formula C37H46GaN4 and a molecular weight of 616.53 g/mol.

Molecular Properties

Compound NameGa-OEP
PubChem CID16683905
Molecular FormulaC37H46GaN4
Molecular Weight616.53 g/mol
Exact Mass615.30
IUPAC Name—
SMILESCCCc1c(CC)c2n3c1/C=C1\N=C(/C=c4/c(CC)c(CC)/c(n4[Ga]3)=C/C3=N/C(=C\2)C(CC)=C3CC)C(CC)=C1CC
InChIInChI=1S/C37H46N4.Ga/c1-9-17-29-28(16-8)36-20-34-25(13-5)24(12-4)32(39-34)18-30-22(10-2)23(11-3)31(38-30)19-33-26(14-6)27(15-7)35(40-33)21-37(29)41-36;/h18-21H,9-17H2,1-8H3;/q-2;+2/b30-18-,31-19-,32-18-,33-19-,34-20-,35-21-,36-20-,37-21-;
InChIKeyWLUVSMHRWHEMTR-MJYCZNDISA-N
XLogP7.27
TPSA34.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.53
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Ga-OEP?
The IUPAC name of Ga-OEP (CID 16683905) is not available.
What is the SMILES notation for Ga-OEP?
The canonical SMILES for Ga-OEP is CCCc1c(CC)c2n3c1/C=C1\N=C(/C=c4/c(CC)c(CC)/c(n4[Ga]3)=C/C3=N/C(=C\2)C(CC)=C3CC)C(CC)=C1CC.
What is the InChIKey of Ga-OEP?
The InChIKey is WLUVSMHRWHEMTR-MJYCZNDISA-N. The full InChI is InChI=1S/C37H46N4.Ga/c1-9-17-29-28(16-8)36-20-34-25(13-5)24(12-4)32(39-34)18-30-22(10-2)23(11-3)31(38-30)19-33-26(14-6)27(15-7)35(40-33)21-37(29)41-36;/h18-21H,9-17H2,1-8H3;/q-2;+2/b30-18-,31-19-,32-18-,33-19-,34-20-,35-21-,36-20-,37-21-;.
What are the key properties of Ga-OEP?
Ga-OEP has a molecular weight of 616.53 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ga-OEP is sourced from PubChem (CID 16683905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).