CID 153446732

C42H32N5OPt-3 — CID 153446732

IUPAC—
SMILESCn1c(-c2[c-]c(Oc3[c-]c(N4[CH-]N(c5ccccc5)C(c5ccccc5)=N4)ccc3)ccc2)nc([C@@H]2C=CC=CC2)c1-c1ccccc1.[Pt]
InChIInChI=1S/C42H32N5O.Pt/c1-45-40(32-18-8-3-9-19-32)39(31-16-6-2-7-17-31)43-41(45)34-22-14-26-37(28-34)48-38-27-15-25-36(29-38)47-30-46(35-23-12-5-13-24-35)42(44-47)33-20-10-4-11-21-33;/h2-16,18-27,30-31H,17H2,1H3;/q-3;/t31-;/m1./s1
InChIKeyLIWIFGNFWJSHRV-JSSVAETHSA-N
MW817.83 g/mol
LogP9.55
Rot. Bonds8

About CID 153446732

CID 153446732 (PubChem CID 153446732) has the molecular formula C42H32N5OPt-3 and a molecular weight of 817.83 g/mol.

Molecular Properties

Compound NameCID 153446732
PubChem CID153446732
Molecular FormulaC42H32N5OPt-3
Molecular Weight817.83 g/mol
Exact Mass817.23
IUPAC Name—
SMILESCn1c(-c2[c-]c(Oc3[c-]c(N4[CH-]N(c5ccccc5)C(c5ccccc5)=N4)ccc3)ccc2)nc([C@@H]2C=CC=CC2)c1-c1ccccc1.[Pt]
InChIInChI=1S/C42H32N5O.Pt/c1-45-40(32-18-8-3-9-19-32)39(31-16-6-2-7-17-31)43-41(45)34-22-14-26-37(28-34)48-38-27-15-25-36(29-38)47-30-46(35-23-12-5-13-24-35)42(44-47)33-20-10-4-11-21-33;/h2-16,18-27,30-31H,17H2,1H3;/q-3;/t31-;/m1./s1
InChIKeyLIWIFGNFWJSHRV-JSSVAETHSA-N
XLogP9.55
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.83
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 153446649
CID 153446649
CID 153446651
CID 153446651
CID 153446625
CID 153446625
CID 162094965
CID 162094965
CID 159512354
CID 159512354
CID 159756750
CID 159756750
CID 162085157
CID 162085157
1-methyl-2-[3-[3-(1-methyl-6-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-6-phenylbenzimidazole;platinum(2+)
CID 153429035
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
3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole
CID 149086143
1-(2,6-diphenylphenyl)-3-[3-[3-(4-methyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2H-benzo[e]benzimidazol-2-ide;platinum
CID 164731600

Frequently Asked Questions

What is the IUPAC name of CID 153446732?
The IUPAC name of CID 153446732 (CID 153446732) is not available.
What is the SMILES notation for CID 153446732?
The canonical SMILES for CID 153446732 is Cn1c(-c2[c-]c(Oc3[c-]c(N4[CH-]N(c5ccccc5)C(c5ccccc5)=N4)ccc3)ccc2)nc([C@@H]2C=CC=CC2)c1-c1ccccc1.[Pt].
What is the InChIKey of CID 153446732?
The InChIKey is LIWIFGNFWJSHRV-JSSVAETHSA-N. The full InChI is InChI=1S/C42H32N5O.Pt/c1-45-40(32-18-8-3-9-19-32)39(31-16-6-2-7-17-31)43-41(45)34-22-14-26-37(28-34)48-38-27-15-25-36(29-38)47-30-46(35-23-12-5-13-24-35)42(44-47)33-20-10-4-11-21-33;/h2-16,18-27,30-31H,17H2,1H3;/q-3;/t31-;/m1./s1.
What are the key properties of CID 153446732?
CID 153446732 has a molecular weight of 817.83 g/mol, XLogP of 9.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153446732 is sourced from PubChem (CID 153446732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).