CID 176823768

C75H61N5O2Pt — CID 176823768

IUPAC—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c(Oc3[c-]c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c4oc5cc6cc7ccccc7cc6nc5c4c3)ccc2)nc2ccccc21.[Pt+2]
InChIInChI=1S/C75H61N5O2.Pt/c1-44(2)58-36-53(48-22-11-9-12-23-48)37-59(45(3)4)71(58)79-67-32-19-17-30-64(67)77-74(79)52-28-21-29-56(35-52)81-57-42-62-70-69(41-55-34-50-26-15-16-27-51(50)40-66(55)76-70)82-73(62)63(43-57)75-78-65-31-18-20-33-68(65)80(75)72-60(46(5)6)38-54(39-61(72)47(7)8)49-24-13-10-14-25-49;/h9-34,36-42,44-47H,1-8H3;/q-2;+2
InChIKeyCDBVBJBVUWFDCQ-UHFFFAOYSA-N
MW1259.42 g/mol
LogP20.52
Rot. Bonds12

About CID 176823768

CID 176823768 (PubChem CID 176823768) has the molecular formula C75H61N5O2Pt and a molecular weight of 1259.42 g/mol.

Molecular Properties

Compound NameCID 176823768
PubChem CID176823768
Molecular FormulaC75H61N5O2Pt
Molecular Weight1259.42 g/mol
Exact Mass1258.45
IUPAC Name—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c(Oc3[c-]c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c4oc5cc6cc7ccccc7cc6nc5c4c3)ccc2)nc2ccccc21.[Pt+2]
InChIInChI=1S/C75H61N5O2.Pt/c1-44(2)58-36-53(48-22-11-9-12-23-48)37-59(45(3)4)71(58)79-67-32-19-17-30-64(67)77-74(79)52-28-21-29-56(35-52)81-57-42-62-70-69(41-55-34-50-26-15-16-27-51(50)40-66(55)76-70)82-73(62)63(43-57)75-78-65-31-18-20-33-68(65)80(75)72-60(46(5)6)38-54(39-61(72)47(7)8)49-24-13-10-14-25-49;/h9-34,36-42,44-47H,1-8H3;/q-2;+2
InChIKeyCDBVBJBVUWFDCQ-UHFFFAOYSA-N
XLogP20.52
TPSA70.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.42
LogP ≤ 520.52
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_2', 'substructure': 'N/A'}

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Related Compounds

CID 176823756
CID 176823756
CID 176823810
CID 176823810
2,6-dimethyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-10-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]oxy-9H-[1]benzofuro[2,3-c][1,5]naphthyridin-9-ide;platinum(2+)
CID 176823345
5-[dideuterio(fluoro)methyl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[3-[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]oxy-2H-naphthalen-2-id-1-yl]benzimidazole;platinum(2+)
CID 177293847
CID 176823155
CID 176823155
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-10-oxa-2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823259
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339169
2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole
CID 171426352
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 170931355
CID 176823422
CID 176823422
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271
1-(2-phenylphenyl)-2-[7-phenyl-2-[3-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]benzene-2-id-1-yl]oxy-3H-dibenzofuran-3-id-4-yl]benzimidazole;platinum
CID 170543494

Frequently Asked Questions

What is the IUPAC name of CID 176823768?
The IUPAC name of CID 176823768 (CID 176823768) is not available.
What is the SMILES notation for CID 176823768?
The canonical SMILES for CID 176823768 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c(Oc3[c-]c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c4oc5cc6cc7ccccc7cc6nc5c4c3)ccc2)nc2ccccc21.[Pt+2].
What is the InChIKey of CID 176823768?
The InChIKey is CDBVBJBVUWFDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H61N5O2.Pt/c1-44(2)58-36-53(48-22-11-9-12-23-48)37-59(45(3)4)71(58)79-67-32-19-17-30-64(67)77-74(79)52-28-21-29-56(35-52)81-57-42-62-70-69(41-55-34-50-26-15-16-27-51(50)40-66(55)76-70)82-73(62)63(43-57)75-78-65-31-18-20-33-68(65)80(75)72-60(46(5)6)38-54(39-61(72)47(7)8)49-24-13-10-14-25-49;/h9-34,36-42,44-47H,1-8H3;/q-2;+2.
What are the key properties of CID 176823768?
CID 176823768 has a molecular weight of 1259.42 g/mol, XLogP of 20.52, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176823768 is sourced from PubChem (CID 176823768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).