CID 177095948

C55H51N4OPt- — CID 177095948

IUPAC—
SMILESCc1cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)[c-]c2c1c1cccc3cc4ccnc2n4c31.[Pt]
InChIInChI=1S/C55H51N4O.Pt/c1-32-26-35(28-42-47(32)40-20-14-18-34-27-38-24-25-56-51(42)58(38)49(34)40)39-19-15-21-46-48(39)57-52(43-30-37(54(5,6)7)31-44(50(43)60)55(8,9)10)59(46)45-23-22-36(53(2,3)4)29-41(45)33-16-12-11-13-17-33;/h11-27,29-31,60H,1-10H3;/q-1;
InChIKeyYJIUHUKOQCKNHM-UHFFFAOYSA-N
MW979.12 g/mol
LogP14.28
Rot. Bonds4

About CID 177095948

CID 177095948 (PubChem CID 177095948) has the molecular formula C55H51N4OPt- and a molecular weight of 979.12 g/mol.

Molecular Properties

Compound NameCID 177095948
PubChem CID177095948
Molecular FormulaC55H51N4OPt-
Molecular Weight979.12 g/mol
Exact Mass978.37
IUPAC Name—
SMILESCc1cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)[c-]c2c1c1cccc3cc4ccnc2n4c31.[Pt]
InChIInChI=1S/C55H51N4O.Pt/c1-32-26-35(28-42-47(32)40-20-14-18-34-27-38-24-25-56-51(42)58(38)49(34)40)39-19-15-21-46-48(39)57-52(43-30-37(54(5,6)7)31-44(50(43)60)55(8,9)10)59(46)45-23-22-36(53(2,3)4)29-41(45)33-16-12-11-13-17-33;/h11-27,29-31,60H,1-10H3;/q-1;
InChIKeyYJIUHUKOQCKNHM-UHFFFAOYSA-N
XLogP14.28
TPSA55.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.12
LogP ≤ 514.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 153481343
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]benzimidazol-2-yl]phenol;platinum
CID 164823625
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]benzene-2-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 167355310
CID 172504627
CID 172504627
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum
CID 164816632
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[10-(4-phenyl-2-pyridinyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-8-yl]benzimidazol-2-yl]phenol;platinum
CID 164772033
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum
CID 153477493
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-(4-hydroxy-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum
CID 171057378
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[5-(trideuteriomethyl)-4-triphenylen-2-yl-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 170521048
2-[4-[3-[4-[3,4-bis(trideuteriomethyl)phenyl]-2-pyridinyl]-5-phenylbenzene-2-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol;platinum
CID 153477053
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[8-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)quinazolin-4-yl]benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum
CID 172542906
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(17-oxa-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-12-yl)benzene-6-id-1-yl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol;platinum
CID 164772094

Frequently Asked Questions

What is the IUPAC name of CID 177095948?
The IUPAC name of CID 177095948 (CID 177095948) is not available.
What is the SMILES notation for CID 177095948?
The canonical SMILES for CID 177095948 is Cc1cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)[c-]c2c1c1cccc3cc4ccnc2n4c31.[Pt].
What is the InChIKey of CID 177095948?
The InChIKey is YJIUHUKOQCKNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51N4O.Pt/c1-32-26-35(28-42-47(32)40-20-14-18-34-27-38-24-25-56-51(42)58(38)49(34)40)39-19-15-21-46-48(39)57-52(43-30-37(54(5,6)7)31-44(50(43)60)55(8,9)10)59(46)45-23-22-36(53(2,3)4)29-41(45)33-16-12-11-13-17-33;/h11-27,29-31,60H,1-10H3;/q-1;.
What are the key properties of CID 177095948?
CID 177095948 has a molecular weight of 979.12 g/mol, XLogP of 14.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177095948 is sourced from PubChem (CID 177095948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).