CID 170930499

C47H36N4OPt-2 — CID 170930499

IUPAC—
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c2ccccc2c2ccccc2c2ccccc21.[Pt]
InChIInChI=1S/C47H36N4O.Pt/c1-47(2,3)32-26-27-48-46(28-32)51-44-23-12-9-20-40(44)41-25-24-35(30-45(41)51)52-34-15-13-14-33(29-34)50-31-49(4)42-21-10-7-18-38(42)36-16-5-6-17-37(36)39-19-8-11-22-43(39)50;/h5-28H,1-4H3;/q-2;/i4D3;
InChIKeyVFLFTJUWKOYFNV-NXIGQQGZSA-N
MW870.93 g/mol
LogP10.87
Rot. Bonds5

About CID 170930499

CID 170930499 (PubChem CID 170930499) has the molecular formula C47H36N4OPt-2 and a molecular weight of 870.93 g/mol.

Molecular Properties

Compound NameCID 170930499
PubChem CID170930499
Molecular FormulaC47H36N4OPt-2
Molecular Weight870.93 g/mol
Exact Mass870.27
IUPAC Name—
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c2ccccc2c2ccccc2c2ccccc21.[Pt]
InChIInChI=1S/C47H36N4O.Pt/c1-47(2,3)32-26-27-48-46(28-32)51-44-23-12-9-20-40(44)41-25-24-35(30-45(41)51)52-34-15-13-14-33(29-34)50-31-49(4)42-21-10-7-18-38(42)36-16-5-6-17-37(36)39-19-8-11-22-43(39)50;/h5-28H,1-4H3;/q-2;/i4D3;
InChIKeyVFLFTJUWKOYFNV-NXIGQQGZSA-N
XLogP10.87
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.93
LogP ≤ 510.87
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

CID 170930584
CID 170930584
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
CID 164701916
CID 164701916
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
CID 170930546
CID 170930546
[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
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
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
[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-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-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 154594723

Frequently Asked Questions

What is the IUPAC name of CID 170930499?
The IUPAC name of CID 170930499 (CID 170930499) is not available.
What is the SMILES notation for CID 170930499?
The canonical SMILES for CID 170930499 is [2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c2ccccc2c2ccccc2c2ccccc21.[Pt].
What is the InChIKey of CID 170930499?
The InChIKey is VFLFTJUWKOYFNV-NXIGQQGZSA-N. The full InChI is InChI=1S/C47H36N4O.Pt/c1-47(2,3)32-26-27-48-46(28-32)51-44-23-12-9-20-40(44)41-25-24-35(30-45(41)51)52-34-15-13-14-33(29-34)50-31-49(4)42-21-10-7-18-38(42)36-16-5-6-17-37(36)39-19-8-11-22-43(39)50;/h5-28H,1-4H3;/q-2;/i4D3;.
What are the key properties of CID 170930499?
CID 170930499 has a molecular weight of 870.93 g/mol, XLogP of 10.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170930499 is sourced from PubChem (CID 170930499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).