CID 172504627

C60H59N4OPt- — CID 172504627

IUPAC—
SMILESCC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4[c-]c5c(cc4)C4CCCCC4c4cccc6c7cccnc7n-5c46)cccc32)c(-c2ccccc2)c1.[Pt]
InChIInChI=1S/C60H59N4O.Pt/c1-58(2,3)38-28-30-50(47(33-38)36-18-11-10-12-19-36)63-51-26-16-22-40(53(51)62-57(63)48-34-39(59(4,5)6)35-49(55(48)65)60(7,8)9)37-27-29-43-41-20-13-14-21-42(41)44-23-15-24-45-46-25-17-31-61-56(46)64(54(44)45)52(43)32-37;/h10-12,15-19,22-31,33-35,41-42,65H,13-14,20-21H2,1-9H3;/q-1;
InChIKeyXXGSEQKAKXMXLY-UHFFFAOYSA-N
MW1047.24 g/mol
LogP15.67
Rot. Bonds4

About CID 172504627

CID 172504627 (PubChem CID 172504627) has the molecular formula C60H59N4OPt- and a molecular weight of 1047.24 g/mol.

Molecular Properties

Compound NameCID 172504627
PubChem CID172504627
Molecular FormulaC60H59N4OPt-
Molecular Weight1047.24 g/mol
Exact Mass1046.43
IUPAC Name—
SMILESCC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4[c-]c5c(cc4)C4CCCCC4c4cccc6c7cccnc7n-5c46)cccc32)c(-c2ccccc2)c1.[Pt]
InChIInChI=1S/C60H59N4O.Pt/c1-58(2,3)38-28-30-50(47(33-38)36-18-11-10-12-19-36)63-51-26-16-22-40(53(51)62-57(63)48-34-39(59(4,5)6)35-49(55(48)65)60(7,8)9)37-27-29-43-41-20-13-14-21-42(41)44-23-15-24-45-46-25-17-31-61-56(46)64(54(44)45)52(43)32-37;/h10-12,15-19,22-31,33-35,41-42,65H,13-14,20-21H2,1-9H3;/q-1;
InChIKeyXXGSEQKAKXMXLY-UHFFFAOYSA-N
XLogP15.67
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.24
LogP ≤ 515.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
CID 177095948
CID 177095948
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13-diphenyl-1,3-diaza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)benzimidazol-2-yl]phenol
CID 172504678
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-[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-[1-(4-tert-butyl-2-phenylphenyl)-4-(9-pyridin-2-ylcarbazol-2-yl)benzimidazol-2-yl]phenol
CID 164823623
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(3-pyridin-2-yl-2H-dibenzofuran-2-id-1-yl)benzimidazol-2-yl]phenol;platinum
CID 162783419
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
CID 170942437
CID 170942437
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(3,5-dideuterio-4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-2-yl]phenol;platinum
CID 171425030
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-tert-butylphenyl)phenyl]-6-deuterio-2-pyridinyl]benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum
CID 171425024

Frequently Asked Questions

What is the IUPAC name of CID 172504627?
The IUPAC name of CID 172504627 (CID 172504627) is not available.
What is the SMILES notation for CID 172504627?
The canonical SMILES for CID 172504627 is CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4[c-]c5c(cc4)C4CCCCC4c4cccc6c7cccnc7n-5c46)cccc32)c(-c2ccccc2)c1.[Pt].
What is the InChIKey of CID 172504627?
The InChIKey is XXGSEQKAKXMXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59N4O.Pt/c1-58(2,3)38-28-30-50(47(33-38)36-18-11-10-12-19-36)63-51-26-16-22-40(53(51)62-57(63)48-34-39(59(4,5)6)35-49(55(48)65)60(7,8)9)37-27-29-43-41-20-13-14-21-42(41)44-23-15-24-45-46-25-17-31-61-56(46)64(54(44)45)52(43)32-37;/h10-12,15-19,22-31,33-35,41-42,65H,13-14,20-21H2,1-9H3;/q-1;.
What are the key properties of CID 172504627?
CID 172504627 has a molecular weight of 1047.24 g/mol, XLogP of 15.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172504627 is sourced from PubChem (CID 172504627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).