CID 164701916

C53H39N5Pt-2 — CID 164701916

IUPAC—
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c3c(cc2)c2ccccc2c2ccccc2c2ccccc2n3-c2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)c2ccccc21.[Pt]
InChIInChI=1S/C53H39N5.Pt/c1-53(2,3)35-29-30-54-52(31-35)58-47-22-12-10-20-43(47)45-28-26-37(33-51(45)58)57-46-21-11-9-19-42(46)40-17-7-5-15-38(40)39-16-6-8-18-41(39)44-27-25-36(32-50(44)57)56-34-55(4)48-23-13-14-24-49(48)56;/h5-31H,1-4H3;/q-2;/i4D3;
InChIKeyCGROQECOVPGPLN-NXIGQQGZSA-N
MW944.03 g/mol
LogP12.17
Rot. Bonds4

About CID 164701916

CID 164701916 (PubChem CID 164701916) has the molecular formula C53H39N5Pt-2 and a molecular weight of 944.03 g/mol.

Molecular Properties

Compound NameCID 164701916
PubChem CID164701916
Molecular FormulaC53H39N5Pt-2
Molecular Weight944.03 g/mol
Exact Mass943.31
IUPAC Name—
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c3c(cc2)c2ccccc2c2ccccc2c2ccccc2n3-c2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)c2ccccc21.[Pt]
InChIInChI=1S/C53H39N5.Pt/c1-53(2,3)35-29-30-54-52(31-35)58-47-22-12-10-20-43(47)45-28-26-37(33-51(45)58)57-46-21-11-9-19-42(46)40-17-7-5-15-38(40)39-16-6-8-18-41(39)44-27-25-36(32-50(44)57)56-34-55(4)48-23-13-14-24-49(48)56;/h5-31H,1-4H3;/q-2;/i4D3;
InChIKeyCGROQECOVPGPLN-NXIGQQGZSA-N
XLogP12.17
TPSA31.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.03
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 170930499
[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-4-id-1-yl]-bis(2,4,6-trimethylphenyl)borane;platinum
CID 162781949
2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 176775980
2-[3-[5-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
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9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 162446548
9-(4-tert-butyl-2-pyridinyl)-2-(2-pyrazol-1-yl-1H-carbazol-1-id-9-yl)-1H-carbazol-1-ide;platinum(4+)
CID 86342842
CID 164701917
CID 164701917
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 170517399
[3-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-1-ium-2-id-1-yl]-triphenylsilane;platinum
CID 171057272
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 171427704

Frequently Asked Questions

What is the IUPAC name of CID 164701916?
The IUPAC name of CID 164701916 (CID 164701916) is not available.
What is the SMILES notation for CID 164701916?
The canonical SMILES for CID 164701916 is [2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c3c(cc2)c2ccccc2c2ccccc2c2ccccc2n3-c2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)c2ccccc21.[Pt].
What is the InChIKey of CID 164701916?
The InChIKey is CGROQECOVPGPLN-NXIGQQGZSA-N. The full InChI is InChI=1S/C53H39N5.Pt/c1-53(2,3)35-29-30-54-52(31-35)58-47-22-12-10-20-43(47)45-28-26-37(33-51(45)58)57-46-21-11-9-19-42(46)40-17-7-5-15-38(40)39-16-6-8-18-41(39)44-27-25-36(32-50(44)57)56-34-55(4)48-23-13-14-24-49(48)56;/h5-31H,1-4H3;/q-2;/i4D3;.
What are the key properties of CID 164701916?
CID 164701916 has a molecular weight of 944.03 g/mol, XLogP of 12.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164701916 is sourced from PubChem (CID 164701916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).