CID 153495535

C38H27BN7Pt-3 — CID 153495535

IUPAC—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4CN(C)c5ccccc54)ccc3-c3ccccc32)c2nccnc21.[Pt]
InChIInChI=1S/C38H27BN7.Pt/c1-42-23-44(36-14-8-7-13-35(36)42)25-15-17-27-29-9-3-5-11-33(29)46-34-12-6-4-10-30(34)28-18-16-26(22-32(28)39(46)31(27)21-25)45-24-43(2)37-38(45)41-20-19-40-37;/h3-20,24H,23H2,1-2H3;/q-3;
InChIKeyGRFBABDJHWNIOJ-UHFFFAOYSA-N
MW787.57 g/mol
LogP6.23
Rot. Bonds2

About CID 153495535

CID 153495535 (PubChem CID 153495535) has the molecular formula C38H27BN7Pt-3 and a molecular weight of 787.57 g/mol.

Molecular Properties

Compound NameCID 153495535
PubChem CID153495535
Molecular FormulaC38H27BN7Pt-3
Molecular Weight787.57 g/mol
Exact Mass787.21
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4CN(C)c5ccccc54)ccc3-c3ccccc32)c2nccnc21.[Pt]
InChIInChI=1S/C38H27BN7.Pt/c1-42-23-44(36-14-8-7-13-35(36)42)25-15-17-27-29-9-3-5-11-33(29)46-34-12-6-4-10-30(34)28-18-16-26(22-32(28)39(46)31(27)21-25)45-24-43(2)37-38(45)41-20-19-40-37;/h3-20,24H,23H2,1-2H3;/q-3;
InChIKeyGRFBABDJHWNIOJ-UHFFFAOYSA-N
XLogP6.23
TPSA41.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.57
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 153495535 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

CID 153495418
CID 153495418
CID 162274928
CID 162274928
CID 153495473
CID 153495473
iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide
CID 58556265
CID 153495569
CID 153495569
1-methyl-3-[3-[3-(3-methyl-2H-imidazo[4,5-b]pyridin-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;platinum(4+)
CID 164809152
CID 162273392
CID 162273392
CID 162274954
CID 162274954
CID 162274924
CID 162274924
CID 153495560
CID 153495560
2-[9-[3-(1-methyl-2H-imidazo[4,5-b]pyrazin-2-id-3-yl)benzene-2-id-1-yl]fluoren-9-yl]-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
CID 169051711
1-methyl-3-[3-[3-(9-methyl-8H-purin-8-id-7-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide;platinum(4+)
CID 176585852

Frequently Asked Questions

What is the IUPAC name of CID 153495535?
The IUPAC name of CID 153495535 (CID 153495535) is not available.
What is the SMILES notation for CID 153495535?
The canonical SMILES for CID 153495535 is CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4CN(C)c5ccccc54)ccc3-c3ccccc32)c2nccnc21.[Pt].
What is the InChIKey of CID 153495535?
The InChIKey is GRFBABDJHWNIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27BN7.Pt/c1-42-23-44(36-14-8-7-13-35(36)42)25-15-17-27-29-9-3-5-11-33(29)46-34-12-6-4-10-30(34)28-18-16-26(22-32(28)39(46)31(27)21-25)45-24-43(2)37-38(45)41-20-19-40-37;/h3-20,24H,23H2,1-2H3;/q-3;.
What are the key properties of CID 153495535?
CID 153495535 has a molecular weight of 787.57 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495535 is sourced from PubChem (CID 153495535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).