CID 164796582

C62H62N3OPt- — CID 164796582

IUPAC—
SMILESCC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c4c(ccc32)C(C)(C)C2=C4c3[c-]c(-c4cc(-c5ccccc5)ccn4)ccc3C2(C)C)c(-c2ccccc2)c1.[Pt]
InChIInChI=1S/C62H62N3O.Pt/c1-58(2,3)41-25-28-50(43(34-41)38-22-18-15-19-23-38)65-51-29-27-47-53(54(51)64-57(65)45-35-42(59(4,5)6)36-48(55(45)66)60(7,8)9)52-44-32-40(24-26-46(44)61(10,11)56(52)62(47,12)13)49-33-39(30-31-63-49)37-20-16-14-17-21-37;/h14-31,33-36,66H,1-13H3;/q-1;
InChIKeyQCVDEZWGUCSIMN-UHFFFAOYSA-N
MW1060.28 g/mol
LogP15.87
Rot. Bonds5

About CID 164796582

CID 164796582 (PubChem CID 164796582) has the molecular formula C62H62N3OPt- and a molecular weight of 1060.28 g/mol.

Molecular Properties

Compound NameCID 164796582
PubChem CID164796582
Molecular FormulaC62H62N3OPt-
Molecular Weight1060.28 g/mol
Exact Mass1059.45
IUPAC Name—
SMILESCC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c4c(ccc32)C(C)(C)C2=C4c3[c-]c(-c4cc(-c5ccccc5)ccn4)ccc3C2(C)C)c(-c2ccccc2)c1.[Pt]
InChIInChI=1S/C62H62N3O.Pt/c1-58(2,3)41-25-28-50(43(34-41)38-22-18-15-19-23-38)65-51-29-27-47-53(54(51)64-57(65)45-35-42(59(4,5)6)36-48(55(45)66)60(7,8)9)52-44-32-40(24-26-46(44)61(10,11)56(52)62(47,12)13)49-33-39(30-31-63-49)37-20-16-14-17-21-37;/h14-31,33-36,66H,1-13H3;/q-1;
InChIKeyQCVDEZWGUCSIMN-UHFFFAOYSA-N
XLogP15.87
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.28
LogP ≤ 515.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 164796492
CID 164796492
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
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-[6-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-17-(4-phenyl-2-pyridinyl)-13-oxa-4,6-diazapentacyclo[10.7.0.02,10.03,7.014,19]nonadeca-1(12),2(10),3(7),4,8,14(19),15,17-octaen-5-yl]phenol
CID 164796533
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[9,9-dimethyl-1-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]-2H-fluoren-2-id-3-yl]benzimidazol-2-yl]phenol;platinum
CID 162782955
2,4-ditert-butyl-6-[3-(2,4-diphenylphenyl)-10-(4-phenyl-2-pyridinyl)-11H-imidazo[4,5-a]phenanthridin-11-id-2-yl]phenol;platinum
CID 164746164
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-[9-phenyl-2-[4-(4-phenylphenyl)-2-pyridinyl]-3H-carbazol-3-id-4-yl]benzimidazol-2-yl]phenol;platinum
CID 162783084
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-(9,9-dimethyl-2-pyridin-2-yl-3H-fluoren-3-id-4-yl)benzimidazol-2-yl]phenol;platinum
CID 162783647
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(3-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153476868

Frequently Asked Questions

What is the IUPAC name of CID 164796582?
The IUPAC name of CID 164796582 (CID 164796582) is not available.
What is the SMILES notation for CID 164796582?
The canonical SMILES for CID 164796582 is CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c4c(ccc32)C(C)(C)C2=C4c3[c-]c(-c4cc(-c5ccccc5)ccn4)ccc3C2(C)C)c(-c2ccccc2)c1.[Pt].
What is the InChIKey of CID 164796582?
The InChIKey is QCVDEZWGUCSIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62N3O.Pt/c1-58(2,3)41-25-28-50(43(34-41)38-22-18-15-19-23-38)65-51-29-27-47-53(54(51)64-57(65)45-35-42(59(4,5)6)36-48(55(45)66)60(7,8)9)52-44-32-40(24-26-46(44)61(10,11)56(52)62(47,12)13)49-33-39(30-31-63-49)37-20-16-14-17-21-37;/h14-31,33-36,66H,1-13H3;/q-1;.
What are the key properties of CID 164796582?
CID 164796582 has a molecular weight of 1060.28 g/mol, XLogP of 15.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164796582 is sourced from PubChem (CID 164796582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).