CID 164734067

C58H40N4OPt-2 — CID 164734067

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7ccccc7)c5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C58H40N4O.Pt/c1-58(2,3)39-32-33-59-55(34-39)62-52-28-12-11-24-48(52)49-31-30-42(36-54(49)62)63-41-19-13-18-40(35-41)60-37-61-56-43(38-16-5-4-6-17-38)25-14-26-50(56)46-22-9-7-20-44(46)45-21-8-10-23-47(45)51-27-15-29-53(60)57(51)61;/h4-34H,1-3H3;/q-2;
InChIKeyUBVDXJWVXYXYHJ-UHFFFAOYSA-N
MW1004.06 g/mol
LogP13.87
Rot. Bonds5

About CID 164734067

CID 164734067 (PubChem CID 164734067) has the molecular formula C58H40N4OPt-2 and a molecular weight of 1004.06 g/mol.

Molecular Properties

Compound NameCID 164734067
PubChem CID164734067
Molecular FormulaC58H40N4OPt-2
Molecular Weight1004.06 g/mol
Exact Mass1003.29
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7ccccc7)c5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C58H40N4O.Pt/c1-58(2,3)39-32-33-59-55(34-39)62-52-28-12-11-24-48(52)49-31-30-42(36-54(49)62)63-41-19-13-18-40(35-41)60-37-61-56-43(38-16-5-4-6-17-38)25-14-26-50(56)46-22-9-7-20-44(46)45-21-8-10-23-47(45)51-27-15-29-53(60)57(51)61;/h4-34H,1-3H3;/q-2;
InChIKeyUBVDXJWVXYXYHJ-UHFFFAOYSA-N
XLogP13.87
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.06
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 164734067 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 164734023
CID 164734023
CID 171048351
CID 171048351
CID 164734004
CID 164734004
CID 164734020
CID 164734020
CID 171047857
CID 171047857
CID 168782405
CID 168782405
2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 154594888
2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171426542
CID 176623593
CID 176623593
CID 169019221
CID 169019221
CID 177102591
CID 177102591
CID 171046482
CID 171046482

Frequently Asked Questions

What is the IUPAC name of CID 164734067?
The IUPAC name of CID 164734067 (CID 164734067) is not available.
What is the SMILES notation for CID 164734067?
The canonical SMILES for CID 164734067 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7ccccc7)c5-6)ccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 164734067?
The InChIKey is UBVDXJWVXYXYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4O.Pt/c1-58(2,3)39-32-33-59-55(34-39)62-52-28-12-11-24-48(52)49-31-30-42(36-54(49)62)63-41-19-13-18-40(35-41)60-37-61-56-43(38-16-5-4-6-17-38)25-14-26-50(56)46-22-9-7-20-44(46)45-21-8-10-23-47(45)51-27-15-29-53(60)57(51)61;/h4-34H,1-3H3;/q-2;.
What are the key properties of CID 164734067?
CID 164734067 has a molecular weight of 1004.06 g/mol, XLogP of 13.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164734067 is sourced from PubChem (CID 164734067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).