CID 164704097

C43H28N6OPt — CID 164704097

IUPAC—
SMILESCc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4c(-c6ccccc6)cnc54)ccc2c2cccnc23)c(C)c1.[Pt+2]
InChIInChI=1S/C43H28N6O.Pt/c1-25-19-26(2)39(27(3)20-25)36-24-48-41-33(11-7-18-45-41)31-15-13-29(21-34(31)43(48)47-36)50-30-14-16-32-35(22-30)42-46-23-38(28-9-5-4-6-10-28)49(42)37-12-8-17-44-40(32)37;/h4-20,23-24H,1-3H3;/q-2;+2
InChIKeyIQTXRHWJYIHBIB-UHFFFAOYSA-N
MW839.82 g/mol
LogP10.03
Rot. Bonds4

About CID 164704097

CID 164704097 (PubChem CID 164704097) has the molecular formula C43H28N6OPt and a molecular weight of 839.82 g/mol.

Molecular Properties

Compound NameCID 164704097
PubChem CID164704097
Molecular FormulaC43H28N6OPt
Molecular Weight839.82 g/mol
Exact Mass839.20
IUPAC Name—
SMILESCc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4c(-c6ccccc6)cnc54)ccc2c2cccnc23)c(C)c1.[Pt+2]
InChIInChI=1S/C43H28N6O.Pt/c1-25-19-26(2)39(27(3)20-25)36-24-48-41-33(11-7-18-45-41)31-15-13-29(21-34(31)43(48)47-36)50-30-14-16-32-35(22-30)42-46-23-38(28-9-5-4-6-10-28)49(42)37-12-8-17-44-40(32)37;/h4-20,23-24H,1-3H3;/q-2;+2
InChIKeyIQTXRHWJYIHBIB-UHFFFAOYSA-N
XLogP10.03
TPSA69.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.82
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 164704097 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 164703843
CID 164703843
CID 163791617
CID 163791617
CID 164703913
CID 164703913
CID 163789378
CID 163789378
CID 163899118
CID 163899118
CID 163782597
CID 163782597
CID 164704242
CID 164704242
CID 164704296
CID 164704296
CID 164704143
CID 164704143
platinum(2+);11-(3-pyrido[2,3-b]indol-9-ylbenzene-2-id-1-yl)oxy-2-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 164703962
CID 154610989
CID 154610989
CID 164703835
CID 164703835

Frequently Asked Questions

What is the IUPAC name of CID 164704097?
The IUPAC name of CID 164704097 (CID 164704097) is not available.
What is the SMILES notation for CID 164704097?
The canonical SMILES for CID 164704097 is Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)c4ncccc4n4c(-c6ccccc6)cnc54)ccc2c2cccnc23)c(C)c1.[Pt+2].
What is the InChIKey of CID 164704097?
The InChIKey is IQTXRHWJYIHBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N6O.Pt/c1-25-19-26(2)39(27(3)20-25)36-24-48-41-33(11-7-18-45-41)31-15-13-29(21-34(31)43(48)47-36)50-30-14-16-32-35(22-30)42-46-23-38(28-9-5-4-6-10-28)49(42)37-12-8-17-44-40(32)37;/h4-20,23-24H,1-3H3;/q-2;+2.
What are the key properties of CID 164704097?
CID 164704097 has a molecular weight of 839.82 g/mol, XLogP of 10.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164704097 is sourced from PubChem (CID 164704097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).