CID 153446649

C51H43BN5Pt-3 — CID 153446649

IUPAC—
SMILESCc1cc(C)c(B(c2[c-]c(-c3nc([C@@H]4C=CC=CC4)c(-c4ccccc4)n3C)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C(c4ccccc4)=N3)ccc2)c(C)c1.[Pt]
InChIInChI=1S/C51H43BN5.Pt/c1-36-31-37(2)47(38(3)32-36)52(44-27-18-30-46(34-44)57-35-56(45-28-15-8-16-29-45)51(54-57)41-23-13-7-14-24-41)43-26-17-25-42(33-43)50-53-48(39-19-9-5-10-20-39)49(55(50)4)40-21-11-6-12-22-40;/h5-19,21-32,35,39H,20H2,1-4H3;/q-3;/t39-;/m1./s1
InChIKeyNZOWLXIGLGIHBV-DRRLCDGFSA-N
MW931.83 g/mol
LogP9.20
Rot. Bonds9

About CID 153446649

CID 153446649 (PubChem CID 153446649) has the molecular formula C51H43BN5Pt-3 and a molecular weight of 931.83 g/mol.

Molecular Properties

Compound NameCID 153446649
PubChem CID153446649
Molecular FormulaC51H43BN5Pt-3
Molecular Weight931.83 g/mol
Exact Mass931.33
IUPAC Name—
SMILESCc1cc(C)c(B(c2[c-]c(-c3nc([C@@H]4C=CC=CC4)c(-c4ccccc4)n3C)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C(c4ccccc4)=N3)ccc2)c(C)c1.[Pt]
InChIInChI=1S/C51H43BN5.Pt/c1-36-31-37(2)47(38(3)32-36)52(44-27-18-30-46(34-44)57-35-56(45-28-15-8-16-29-45)51(54-57)41-23-13-7-14-24-41)43-26-17-25-42(33-43)50-53-48(39-19-9-5-10-20-39)49(55(50)4)40-21-11-6-12-22-40;/h5-19,21-32,35,39H,20H2,1-4H3;/q-3;/t39-;/m1./s1
InChIKeyNZOWLXIGLGIHBV-DRRLCDGFSA-N
XLogP9.20
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.83
LogP ≤ 59.20
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 153446651
CID 153446651
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CID 162085157
CID 162085157
CID 161492002
CID 161492002
[3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
CID 153446652
CID 153446625
CID 153446625
3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole
CID 149086143
2-[4-bis(2,4,6-trimethylphenyl)boranyl-6-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum
CID 176796273
[3-(1-phenylimidazol-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140712995
3-cyclohexa-2,4-dien-1-yl-9-methyl-6-phenylcarbazole
CID 71176031

Frequently Asked Questions

What is the IUPAC name of CID 153446649?
The IUPAC name of CID 153446649 (CID 153446649) is not available.
What is the SMILES notation for CID 153446649?
The canonical SMILES for CID 153446649 is Cc1cc(C)c(B(c2[c-]c(-c3nc([C@@H]4C=CC=CC4)c(-c4ccccc4)n3C)ccc2)c2[c-]c(N3[CH-]N(c4ccccc4)C(c4ccccc4)=N3)ccc2)c(C)c1.[Pt].
What is the InChIKey of CID 153446649?
The InChIKey is NZOWLXIGLGIHBV-DRRLCDGFSA-N. The full InChI is InChI=1S/C51H43BN5.Pt/c1-36-31-37(2)47(38(3)32-36)52(44-27-18-30-46(34-44)57-35-56(45-28-15-8-16-29-45)51(54-57)41-23-13-7-14-24-41)43-26-17-25-42(33-43)50-53-48(39-19-9-5-10-20-39)49(55(50)4)40-21-11-6-12-22-40;/h5-19,21-32,35,39H,20H2,1-4H3;/q-3;/t39-;/m1./s1.
What are the key properties of CID 153446649?
CID 153446649 has a molecular weight of 931.83 g/mol, XLogP of 9.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153446649 is sourced from PubChem (CID 153446649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).