CID 153495264

C36H23BN5Pt-3 — CID 153495264

IUPAC—
SMILES[Pt].[c-]1c(N2C=CN(c3ccccc3)[CH-]2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3cccn3)[c-]c21
InChIInChI=1S/C36H23BN5.Pt/c1-2-9-26(10-3-1)39-21-22-40(25-39)27-15-17-31-29-11-4-6-13-33(29)37-34-14-7-5-12-30(34)32-18-16-28(41-20-8-19-38-41)24-36(32)42(37)35(31)23-27;/h1-22,25H;/q-3;
InChIKeyPGLFQTIFTCKTBY-UHFFFAOYSA-N
MW731.51 g/mol
LogP6.29
Rot. Bonds3

About CID 153495264

CID 153495264 (PubChem CID 153495264) has the molecular formula C36H23BN5Pt-3 and a molecular weight of 731.51 g/mol.

Molecular Properties

Compound NameCID 153495264
PubChem CID153495264
Molecular FormulaC36H23BN5Pt-3
Molecular Weight731.51 g/mol
Exact Mass731.17
IUPAC Name—
SMILES[Pt].[c-]1c(N2C=CN(c3ccccc3)[CH-]2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3cccn3)[c-]c21
InChIInChI=1S/C36H23BN5.Pt/c1-2-9-26(10-3-1)39-21-22-40(25-39)27-15-17-31-29-11-4-6-13-33(29)37-34-14-7-5-12-30(34)32-18-16-28(41-20-8-19-38-41)24-36(32)42(37)35(31)23-27;/h1-22,25H;/q-3;
InChIKeyPGLFQTIFTCKTBY-UHFFFAOYSA-N
XLogP6.29
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.51
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 162293438
CID 162293438
CID 153495304
CID 153495304
CID 153495441
CID 153495441
CID 153495280
CID 153495280
CID 153495595
CID 153495595
CID 162273396
CID 162273396
CID 153495443
CID 153495443
CID 162273392
CID 162273392
CID 153495432
CID 153495432
CID 162273385
CID 162273385
CID 153495586
CID 153495586
CID 153495473
CID 153495473

Frequently Asked Questions

What is the IUPAC name of CID 153495264?
The IUPAC name of CID 153495264 (CID 153495264) is not available.
What is the SMILES notation for CID 153495264?
The canonical SMILES for CID 153495264 is [Pt].[c-]1c(N2C=CN(c3ccccc3)[CH-]2)ccc2c1N1B(c3ccccc3-2)c2ccccc2-c2ccc(-n3cccn3)[c-]c21.
What is the InChIKey of CID 153495264?
The InChIKey is PGLFQTIFTCKTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23BN5.Pt/c1-2-9-26(10-3-1)39-21-22-40(25-39)27-15-17-31-29-11-4-6-13-33(29)37-34-14-7-5-12-30(34)32-18-16-28(41-20-8-19-38-41)24-36(32)42(37)35(31)23-27;/h1-22,25H;/q-3;.
What are the key properties of CID 153495264?
CID 153495264 has a molecular weight of 731.51 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495264 is sourced from PubChem (CID 153495264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).