CID 176843872

C77H73N4OPt-3 — CID 176843872

IUPAC—
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c6c(c4)C(c4ccccc4)(c4ccccc4)C4CC=Cc(c64)n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C77H73N4O.Pt/c1-73(2,3)54-38-39-78-69(45-54)81-67-37-25-34-63-70(67)71-64(77(63,52-28-18-14-19-29-52)53-30-20-15-21-31-53)47-60(48-68(71)81)82-59-33-24-32-58(46-59)79-49-80(66-36-23-22-35-65(66)79)72-61(50-26-16-13-17-27-50)43-57(76(10,11)12)44-62(72)51-40-55(74(4,5)6)42-56(41-51)75(7,8)9;/h13-33,35-45,47,49,63H,34H2,1-12H3;/q-3;
InChIKeyUERMMTIFLSWAMJ-UHFFFAOYSA-N
MW1265.54 g/mol
LogP20.20
Rot. Bonds9

About CID 176843872

CID 176843872 (PubChem CID 176843872) has the molecular formula C77H73N4OPt-3 and a molecular weight of 1265.54 g/mol.

Molecular Properties

Compound NameCID 176843872
PubChem CID176843872
Molecular FormulaC77H73N4OPt-3
Molecular Weight1265.54 g/mol
Exact Mass1264.54
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c6c(c4)C(c4ccccc4)(c4ccccc4)C4CC=Cc(c64)n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C77H73N4O.Pt/c1-73(2,3)54-38-39-78-69(45-54)81-67-37-25-34-63-70(67)71-64(77(63,52-28-18-14-19-29-52)53-30-20-15-21-31-53)47-60(48-68(71)81)82-59-33-24-32-58(46-59)79-49-80(66-36-23-22-35-65(66)79)72-61(50-26-16-13-17-27-50)43-57(76(10,11)12)44-62(72)51-40-55(74(4,5)6)42-56(41-51)75(7,8)9;/h13-33,35-45,47,49,63H,34H2,1-12H3;/q-3;
InChIKeyUERMMTIFLSWAMJ-UHFFFAOYSA-N
XLogP20.20
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.54
LogP ≤ 520.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 176843872 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 176844024
CID 176844024
CID 176843474
CID 176843474
CID 176843916
CID 176843916
CID 176843944
CID 176843944
CID 176843545
CID 176843545
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-1H-[1]benzofuro[3,2-b]indol-1-ide;platinum
CID 168857671
CID 176843620
CID 176843620
7-tert-butyl-2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(9-phenylfluoren-9-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 172545698
7-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2,6-diphenyl-4-(9-phenylfluoren-9-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 172545853
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-imidazo[4,5-c]pyridin-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 176782787
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[9-(3,5-ditert-butylphenyl)fluoren-9-yl]-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 172545961
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]-5-[9-(3,5-ditert-butylphenyl)fluoren-9-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8-phenyl-1H-carbazol-1-ide;platinum
CID 172545583

Frequently Asked Questions

What is the IUPAC name of CID 176843872?
The IUPAC name of CID 176843872 (CID 176843872) is not available.
What is the SMILES notation for CID 176843872?
The canonical SMILES for CID 176843872 is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c6c(c4)C(c4ccccc4)(c4ccccc4)C4CC=Cc(c64)n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc(C(C)(C)C)c1.[Pt].
What is the InChIKey of CID 176843872?
The InChIKey is UERMMTIFLSWAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H73N4O.Pt/c1-73(2,3)54-38-39-78-69(45-54)81-67-37-25-34-63-70(67)71-64(77(63,52-28-18-14-19-29-52)53-30-20-15-21-31-53)47-60(48-68(71)81)82-59-33-24-32-58(46-59)79-49-80(66-36-23-22-35-65(66)79)72-61(50-26-16-13-17-27-50)43-57(76(10,11)12)44-62(72)51-40-55(74(4,5)6)42-56(41-51)75(7,8)9;/h13-33,35-45,47,49,63H,34H2,1-12H3;/q-3;.
What are the key properties of CID 176843872?
CID 176843872 has a molecular weight of 1265.54 g/mol, XLogP of 20.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176843872 is sourced from PubChem (CID 176843872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).