CID 153495418

C40H28BN5Pt — CID 153495418

IUPAC—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4[CH-]N(C)c5ccccc54)ccc3-c3ccccc32)c2ccccc21.[Pt+4]
InChIInChI=1S/C40H28BN5.Pt/c1-42-25-44(39-17-9-7-15-37(39)42)27-19-21-29-31-11-3-5-13-35(31)46-36-14-6-4-12-32(36)30-22-20-28(24-34(30)41(46)33(29)23-27)45-26-43(2)38-16-8-10-18-40(38)45;/h3-22,25-26H,1-2H3;/q-4;+4
InChIKeyJQSHNWBVJNQBPE-UHFFFAOYSA-N
MW784.59 g/mol
LogP7.60
Rot. Bonds2

About CID 153495418

CID 153495418 (PubChem CID 153495418) has the molecular formula C40H28BN5Pt and a molecular weight of 784.59 g/mol.

Molecular Properties

Compound NameCID 153495418
PubChem CID153495418
Molecular FormulaC40H28BN5Pt
Molecular Weight784.59 g/mol
Exact Mass784.21
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4[CH-]N(C)c5ccccc54)ccc3-c3ccccc32)c2ccccc21.[Pt+4]
InChIInChI=1S/C40H28BN5.Pt/c1-42-25-44(39-17-9-7-15-37(39)42)27-19-21-29-31-11-3-5-13-35(31)46-36-14-6-4-12-32(36)30-22-20-28(24-34(30)41(46)33(29)23-27)45-26-43(2)38-16-8-10-18-40(38)45;/h3-22,25-26H,1-2H3;/q-4;+4
InChIKeyJQSHNWBVJNQBPE-UHFFFAOYSA-N
XLogP7.60
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.59
LogP ≤ 57.60
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

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CID 156666861
CID 162274954
CID 162274954
carbanide;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide;osmium monohydride;tri(propan-2-yl)phosphanium
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Frequently Asked Questions

What is the IUPAC name of CID 153495418?
The IUPAC name of CID 153495418 (CID 153495418) is not available.
What is the SMILES notation for CID 153495418?
The canonical SMILES for CID 153495418 is CN1[CH-]N(c2[c-]c3c(cc2)-c2ccccc2N2B3c3[c-]c(N4[CH-]N(C)c5ccccc54)ccc3-c3ccccc32)c2ccccc21.[Pt+4].
What is the InChIKey of CID 153495418?
The InChIKey is JQSHNWBVJNQBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28BN5.Pt/c1-42-25-44(39-17-9-7-15-37(39)42)27-19-21-29-31-11-3-5-13-35(31)46-36-14-6-4-12-32(36)30-22-20-28(24-34(30)41(46)33(29)23-27)45-26-43(2)38-16-8-10-18-40(38)45;/h3-22,25-26H,1-2H3;/q-4;+4.
What are the key properties of CID 153495418?
CID 153495418 has a molecular weight of 784.59 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495418 is sourced from PubChem (CID 153495418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).