CID 176843870

C62H50N5OPt-3 — CID 176843870

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccc(C(C)(C)C)cc65)ccc4)cc4c3c3c2cccc3n4-c2ccccc2)c1.[Pt]
InChIInChI=1S/C62H50N5O.Pt/c1-61(2,3)43-31-32-51-54(35-43)64(40-65(51)60-49(41-19-10-7-11-20-41)27-17-28-50(60)42-21-12-8-13-22-42)46-25-16-26-47(37-46)68-48-38-55-59-56(39-48)67(57-36-44(33-34-63-57)62(4,5)6)53-30-18-29-52(58(53)59)66(55)45-23-14-9-15-24-45;/h7-36,38,40H,1-6H3;/q-3;
InChIKeyRRPBWYOMCCGBRZ-UHFFFAOYSA-N
MW1076.19 g/mol
LogP16.29
Rot. Bonds8

About CID 176843870

CID 176843870 (PubChem CID 176843870) has the molecular formula C62H50N5OPt-3 and a molecular weight of 1076.19 g/mol.

Molecular Properties

Compound NameCID 176843870
PubChem CID176843870
Molecular FormulaC62H50N5OPt-3
Molecular Weight1076.19 g/mol
Exact Mass1075.37
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccc(C(C)(C)C)cc65)ccc4)cc4c3c3c2cccc3n4-c2ccccc2)c1.[Pt]
InChIInChI=1S/C62H50N5O.Pt/c1-61(2,3)43-31-32-51-54(35-43)64(40-65(51)60-49(41-19-10-7-11-20-41)27-17-28-50(60)42-21-12-8-13-22-42)46-25-16-26-47(37-46)68-48-38-55-59-56(39-48)67(57-36-44(33-34-63-57)62(4,5)6)53-30-18-29-52(58(53)59)66(55)45-23-14-9-15-24-45;/h7-36,38,40H,1-6H3;/q-3;
InChIKeyRRPBWYOMCCGBRZ-UHFFFAOYSA-N
XLogP16.29
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.19
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 176843870 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

2-[3-[3-[2,6-bis(4-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 177082962
CID 176843545
CID 176843545
CID 176843944
CID 176843944
2-[3-[3-(3-tert-butylphenyl)-4-phenyl-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155652749
2-[3-[3-(2-tert-butyl-6-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 153490740
5-tert-butyl-2-[3-[6-tert-butyl-3-(3,5-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155652652
CID 176843916
CID 176843916
CID 171576301
CID 171576301
CID 171576360
CID 171576360
2-[3-[3-(3-tert-butylphenyl)-4-phenyl-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 162449630
4-tert-butyl-2-[3-[5-tert-butyl-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;carbanide;platinum(4+)
CID 162448781
CID 176843474
CID 176843474

Frequently Asked Questions

What is the IUPAC name of CID 176843870?
The IUPAC name of CID 176843870 (CID 176843870) is not available.
What is the SMILES notation for CID 176843870?
The canonical SMILES for CID 176843870 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccc(C(C)(C)C)cc65)ccc4)cc4c3c3c2cccc3n4-c2ccccc2)c1.[Pt].
What is the InChIKey of CID 176843870?
The InChIKey is RRPBWYOMCCGBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50N5O.Pt/c1-61(2,3)43-31-32-51-54(35-43)64(40-65(51)60-49(41-19-10-7-11-20-41)27-17-28-50(60)42-21-12-8-13-22-42)46-25-16-26-47(37-46)68-48-38-55-59-56(39-48)67(57-36-44(33-34-63-57)62(4,5)6)53-30-18-29-52(58(53)59)66(55)45-23-14-9-15-24-45;/h7-36,38,40H,1-6H3;/q-3;.
What are the key properties of CID 176843870?
CID 176843870 has a molecular weight of 1076.19 g/mol, XLogP of 16.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176843870 is sourced from PubChem (CID 176843870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).