CID 164731843

C58H43N4OPt-3 — CID 164731843

IUPAC—
SMILESCC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6c5ccc5ccccc65)ccc4)ccc3c3cccc(c32)C1(C)C.[Pt]
InChIInChI=1S/C58H43N4O.Pt/c1-57(2)49-28-15-27-48-47-32-31-43(36-52(47)62(54(48)49)56-50(58(57,3)4)29-16-34-59-56)63-42-23-13-22-41(35-42)60-37-61(55-46-24-12-11-21-40(46)30-33-51(55)60)53-44(38-17-7-5-8-18-38)25-14-26-45(53)39-19-9-6-10-20-39;/h5-34,37H,1-4H3;/q-3;
InChIKeyIXUTWBYFFIGMTJ-UHFFFAOYSA-N
MW1007.09 g/mol
LogP15.03
Rot. Bonds6

About CID 164731843

CID 164731843 (PubChem CID 164731843) has the molecular formula C58H43N4OPt-3 and a molecular weight of 1007.09 g/mol.

Molecular Properties

Compound NameCID 164731843
PubChem CID164731843
Molecular FormulaC58H43N4OPt-3
Molecular Weight1007.09 g/mol
Exact Mass1006.31
IUPAC Name—
SMILESCC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6c5ccc5ccccc65)ccc4)ccc3c3cccc(c32)C1(C)C.[Pt]
InChIInChI=1S/C58H43N4O.Pt/c1-57(2)49-28-15-27-48-47-32-31-43(36-52(47)62(54(48)49)56-50(58(57,3)4)29-16-34-59-56)63-42-23-13-22-41(35-42)60-37-61(55-46-24-12-11-21-40(46)30-33-51(55)60)53-44(38-17-7-5-8-18-38)25-14-26-45(53)39-19-9-6-10-20-39;/h5-34,37H,1-4H3;/q-3;
InChIKeyIXUTWBYFFIGMTJ-UHFFFAOYSA-N
XLogP15.03
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.09
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-diphenylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzo[e]benzimidazol-2-ide;platinum
CID 164731633
1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-imidazo[4,5-b]pyridin-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2H-benzo[e]benzimidazol-2-ide;platinum(4+)
CID 164731834
1-(2,6-diphenylphenyl)-3-[3-[3-(4-methyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2H-benzo[e]benzimidazol-2-ide;platinum
CID 164731600
1-(2,6-dipyridin-2-ylphenyl)-3-[3-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-2-id-1-yl]-2H-benzo[e]benzimidazol-2-ide;platinum
CID 164731596
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
CID 171610714
CID 171460138
CID 171460138
2-[3-[3-[2,6-bis(4-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 177082962
CID 168857737
CID 168857737
CID 171576301
CID 171576301
CID 171576360
CID 171576360
2-[3-[3-(2-tert-butyl-6-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 153490740
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 169066090

Frequently Asked Questions

What is the IUPAC name of CID 164731843?
The IUPAC name of CID 164731843 (CID 164731843) is not available.
What is the SMILES notation for CID 164731843?
The canonical SMILES for CID 164731843 is CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6c5ccc5ccccc65)ccc4)ccc3c3cccc(c32)C1(C)C.[Pt].
What is the InChIKey of CID 164731843?
The InChIKey is IXUTWBYFFIGMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43N4O.Pt/c1-57(2)49-28-15-27-48-47-32-31-43(36-52(47)62(54(48)49)56-50(58(57,3)4)29-16-34-59-56)63-42-23-13-22-41(35-42)60-37-61(55-46-24-12-11-21-40(46)30-33-51(55)60)53-44(38-17-7-5-8-18-38)25-14-26-45(53)39-19-9-6-10-20-39;/h5-34,37H,1-4H3;/q-3;.
What are the key properties of CID 164731843?
CID 164731843 has a molecular weight of 1007.09 g/mol, XLogP of 15.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164731843 is sourced from PubChem (CID 164731843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).