CID 167381828

C51H45N4OPt- — CID 167381828

IUPAC—
SMILESCc1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4ccc(C(C)(C)C)cc4n5-c4cc(C(C)(C)C)ccn4)ccc2)c2ccccc23)c1-c1ccccc1.[Pt]
InChIInChI=1S/C51H45N4O.Pt/c1-34-15-13-22-47(49(34)35-16-9-8-10-17-35)55-33-54(55,45-20-11-12-21-46(45)55)38-18-14-19-39(31-38)56-40-24-26-42-41-25-23-36(50(2,3)4)29-43(41)53(44(42)32-40)48-30-37(27-28-52-48)51(5,6)7;/h8-30,33H,1-7H3;/q-1;/t54?,55-;/m1./s1
InChIKeyPUJDIBHAJRZIOG-BPFOFUPRSA-N
MW925.03 g/mol
LogP13.48
Rot. Bonds6

About CID 167381828

CID 167381828 (PubChem CID 167381828) has the molecular formula C51H45N4OPt- and a molecular weight of 925.03 g/mol.

Molecular Properties

Compound NameCID 167381828
PubChem CID167381828
Molecular FormulaC51H45N4OPt-
Molecular Weight925.03 g/mol
Exact Mass924.32
IUPAC Name—
SMILESCc1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4ccc(C(C)(C)C)cc4n5-c4cc(C(C)(C)C)ccn4)ccc2)c2ccccc23)c1-c1ccccc1.[Pt]
InChIInChI=1S/C51H45N4O.Pt/c1-34-15-13-22-47(49(34)35-16-9-8-10-17-35)55-33-54(55,45-20-11-12-21-46(45)55)38-18-14-19-39(31-38)56-40-24-26-42-41-25-23-36(50(2,3)4)29-43(41)53(44(42)32-40)48-30-37(27-28-52-48)51(5,6)7;/h8-30,33H,1-7H3;/q-1;/t54?,55-;/m1./s1
InChIKeyPUJDIBHAJRZIOG-BPFOFUPRSA-N
XLogP13.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.03
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze CID 167381828 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 167381704
CID 167381704
CID 167382672
CID 167382672
CID 167381661
CID 167381661
CID 167382276
CID 167382276
CID 167382506
CID 167382506
CID 167381804
CID 167381804
CID 167381916
CID 167381916
CID 167382226
CID 167382226
CID 167382705
CID 167382705
CID 167382442
CID 167382442
CID 167399652
CID 167399652
CID 167382274
CID 167382274

Frequently Asked Questions

What is the IUPAC name of CID 167381828?
The IUPAC name of CID 167381828 (CID 167381828) is not available.
What is the SMILES notation for CID 167381828?
The canonical SMILES for CID 167381828 is Cc1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4ccc(C(C)(C)C)cc4n5-c4cc(C(C)(C)C)ccn4)ccc2)c2ccccc23)c1-c1ccccc1.[Pt].
What is the InChIKey of CID 167381828?
The InChIKey is PUJDIBHAJRZIOG-BPFOFUPRSA-N. The full InChI is InChI=1S/C51H45N4O.Pt/c1-34-15-13-22-47(49(34)35-16-9-8-10-17-35)55-33-54(55,45-20-11-12-21-46(45)55)38-18-14-19-39(31-38)56-40-24-26-42-41-25-23-36(50(2,3)4)29-43(41)53(44(42)32-40)48-30-37(27-28-52-48)51(5,6)7;/h8-30,33H,1-7H3;/q-1;/t54?,55-;/m1./s1.
What are the key properties of CID 167381828?
CID 167381828 has a molecular weight of 925.03 g/mol, XLogP of 13.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167381828 is sourced from PubChem (CID 167381828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).