CID 167399723

C57H57N4Pt- — CID 167399723

IUPAC—
SMILESCC(C)(C)c1cc(C(c2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)(c2ccccc2)c2ccccc2)[c-]c([N@@+]23[CH-][N@@+](C)(C2)c2ccc(C(C)(C)C)cc23)c1.[Pt]
InChIInChI=1S/C57H57N4.Pt/c1-54(2,3)41-26-28-51-52(35-41)61(37-60(51,10)38-61)46-32-44(56(7,8)9)31-45(33-46)57(39-19-13-11-14-20-39,40-21-15-12-16-22-40)43-25-27-48-47-23-17-18-24-49(47)59(50(48)34-43)53-36-42(29-30-58-53)55(4,5)6;/h11-32,35-37H,38H2,1-10H3;/q-1;/t60-,61+;/m0./s1
InChIKeyCHOZYFAHBBNLKJ-KVXPPRDTSA-N
MW993.19 g/mol
LogP13.73
Rot. Bonds6

About CID 167399723

CID 167399723 (PubChem CID 167399723) has the molecular formula C57H57N4Pt- and a molecular weight of 993.19 g/mol.

Molecular Properties

Compound NameCID 167399723
PubChem CID167399723
Molecular FormulaC57H57N4Pt-
Molecular Weight993.19 g/mol
Exact Mass992.42
IUPAC Name—
SMILESCC(C)(C)c1cc(C(c2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)(c2ccccc2)c2ccccc2)[c-]c([N@@+]23[CH-][N@@+](C)(C2)c2ccc(C(C)(C)C)cc23)c1.[Pt]
InChIInChI=1S/C57H57N4.Pt/c1-54(2,3)41-26-28-51-52(35-41)61(37-60(51,10)38-61)46-32-44(56(7,8)9)31-45(33-46)57(39-19-13-11-14-20-39,40-21-15-12-16-22-40)43-25-27-48-47-23-17-18-24-49(47)59(50(48)34-43)53-36-42(29-30-58-53)55(4,5)6;/h11-32,35-37H,38H2,1-10H3;/q-1;/t60-,61+;/m0./s1
InChIKeyCHOZYFAHBBNLKJ-KVXPPRDTSA-N
XLogP13.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.19
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

CID 167399469
CID 167399469
CID 167399652
CID 167399652
CID 167399335
CID 167399335
CID 167399349
CID 167399349
CID 167382226
CID 167382226
CID 167381916
CID 167381916
CID 167399428
CID 167399428
CID 167399389
CID 167399389
CID 167381804
CID 167381804
2-[[3-tert-butyl-5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]-diphenylmethyl]-6-(4-tert-butylphenyl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 162449286
6-tert-butyl-9-[4-[2-(4-tert-butylphenyl)propan-2-yl]-2-pyridinyl]-2-[[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]-diphenylmethyl]-1H-carbazol-1-ide;platinum
CID 162448652
2-[2-[3-tert-butyl-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]propan-2-yl]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 164700954

Frequently Asked Questions

What is the IUPAC name of CID 167399723?
The IUPAC name of CID 167399723 (CID 167399723) is not available.
What is the SMILES notation for CID 167399723?
The canonical SMILES for CID 167399723 is CC(C)(C)c1cc(C(c2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)(c2ccccc2)c2ccccc2)[c-]c([N@@+]23[CH-][N@@+](C)(C2)c2ccc(C(C)(C)C)cc23)c1.[Pt].
What is the InChIKey of CID 167399723?
The InChIKey is CHOZYFAHBBNLKJ-KVXPPRDTSA-N. The full InChI is InChI=1S/C57H57N4.Pt/c1-54(2,3)41-26-28-51-52(35-41)61(37-60(51,10)38-61)46-32-44(56(7,8)9)31-45(33-46)57(39-19-13-11-14-20-39,40-21-15-12-16-22-40)43-25-27-48-47-23-17-18-24-49(47)59(50(48)34-43)53-36-42(29-30-58-53)55(4,5)6;/h11-32,35-37H,38H2,1-10H3;/q-1;/t60-,61+;/m0./s1.
What are the key properties of CID 167399723?
CID 167399723 has a molecular weight of 993.19 g/mol, XLogP of 13.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167399723 is sourced from PubChem (CID 167399723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).