CID 157345753

C64H35GaN16O2V- — CID 157345753

IUPAC—
SMILESO.[OH-].[V+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)C1=N/C2=N\c2c3ccccc3c3n2[Ga]n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3ccccc32)=N\1
InChIInChI=1S/2C32H16N8.Ga.2H2O.V/c2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;/h2*1-16H;;2*1H2;/q2*-2;+2;;;+2/p-1
InChIKeyANVPFVKBVNJIPW-UHFFFAOYSA-M
MW1180.76 g/mol
LogP9.59
Rot. Bonds

About CID 157345753

CID 157345753 (PubChem CID 157345753) has the molecular formula C64H35GaN16O2V- and a molecular weight of 1180.76 g/mol.

Molecular Properties

Compound NameCID 157345753
PubChem CID157345753
Molecular FormulaC64H35GaN16O2V-
Molecular Weight1180.76 g/mol
Exact Mass1179.18
IUPAC Name—
SMILESO.[OH-].[V+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)C1=N/C2=N\c2c3ccccc3c3n2[Ga]n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3ccccc32)=N\1
InChIInChI=1S/2C32H16N8.Ga.2H2O.V/c2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;/h2*1-16H;;2*1H2;/q2*-2;+2;;;+2/p-1
InChIKeyANVPFVKBVNJIPW-UHFFFAOYSA-M
XLogP9.59
TPSA251.06 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.76
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of CID 157345753?
The IUPAC name of CID 157345753 (CID 157345753) is not available.
What is the SMILES notation for CID 157345753?
The canonical SMILES for CID 157345753 is O.[OH-].[V+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)C1=N/C2=N\c2c3ccccc3c3n2[Ga]n2/c(c4ccccc4/c2=N/C2=N/C(=N\3)c3ccccc32)=N\1.
What is the InChIKey of CID 157345753?
The InChIKey is ANVPFVKBVNJIPW-UHFFFAOYSA-M. The full InChI is InChI=1S/2C32H16N8.Ga.2H2O.V/c2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;/h2*1-16H;;2*1H2;/q2*-2;+2;;;+2/p-1.
What are the key properties of CID 157345753?
CID 157345753 has a molecular weight of 1180.76 g/mol, XLogP of 9.59, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157345753 is sourced from PubChem (CID 157345753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).