CID 164701874

C47H35N5OPt-2 — CID 164701874

IUPAC—
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c3c(cc2)oc2ccccc2c2ccccc2n3-c2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)c2ccccc21.[Pt]
InChIInChI=1S/C47H35N5O.Pt/c1-47(2,3)31-25-26-48-46(27-31)52-39-17-9-5-13-34(39)36-23-21-33(29-42(36)52)51-38-16-8-6-14-35(38)37-15-7-12-20-44(37)53-45-24-22-32(28-43(45)51)50-30-49(4)40-18-10-11-19-41(40)50;/h5-27H,1-4H3;/q-2;/i4D3;
InChIKeyACGJTJXSPNINQX-NXIGQQGZSA-N
MW883.93 g/mol
LogP10.61
Rot. Bonds4

About CID 164701874

CID 164701874 (PubChem CID 164701874) has the molecular formula C47H35N5OPt-2 and a molecular weight of 883.93 g/mol.

Molecular Properties

Compound NameCID 164701874
PubChem CID164701874
Molecular FormulaC47H35N5OPt-2
Molecular Weight883.93 g/mol
Exact Mass883.27
IUPAC Name—
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c3c(cc2)oc2ccccc2c2ccccc2n3-c2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)c2ccccc21.[Pt]
InChIInChI=1S/C47H35N5O.Pt/c1-47(2,3)31-25-26-48-46(27-31)52-39-17-9-5-13-34(39)36-23-21-33(29-42(36)52)51-38-16-8-6-14-35(38)37-15-7-12-20-44(37)53-45-24-22-32(28-43(45)51)50-30-49(4)40-18-10-11-19-41(40)50;/h5-27H,1-4H3;/q-2;/i4D3;
InChIKeyACGJTJXSPNINQX-NXIGQQGZSA-N
XLogP10.61
TPSA44.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.93
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

CID 164701916
CID 164701916
CID 170930584
CID 170930584
CID 170930499
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
[1-[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]dibenzofuran-2-yl]-trimethylsilane;platinum
CID 166497076
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
CID 154594784
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
5-(4-tert-butyl-2-pyridinyl)-7-methyl-3-[[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-dibenzofuran-3-id-4-yl]oxy]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum
CID 154595060
10-(4-tert-butyl-2-pyridinyl)-14-[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene
CID 154595090
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
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176797818

Frequently Asked Questions

What is the IUPAC name of CID 164701874?
The IUPAC name of CID 164701874 (CID 164701874) is not available.
What is the SMILES notation for CID 164701874?
The canonical SMILES for CID 164701874 is [2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c3c(cc2)oc2ccccc2c2ccccc2n3-c2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)c2ccccc21.[Pt].
What is the InChIKey of CID 164701874?
The InChIKey is ACGJTJXSPNINQX-NXIGQQGZSA-N. The full InChI is InChI=1S/C47H35N5O.Pt/c1-47(2,3)31-25-26-48-46(27-31)52-39-17-9-5-13-34(39)36-23-21-33(29-42(36)52)51-38-16-8-6-14-35(38)37-15-7-12-20-44(37)53-45-24-22-32(28-43(45)51)50-30-49(4)40-18-10-11-19-41(40)50;/h5-27H,1-4H3;/q-2;/i4D3;.
What are the key properties of CID 164701874?
CID 164701874 has a molecular weight of 883.93 g/mol, XLogP of 10.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164701874 is sourced from PubChem (CID 164701874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).