CID 171460189

C72H45N4OPt-3 — CID 171460189

IUPAC—
SMILES[Pt].[c-]1c(Oc2[c-]c3c(cc2-c2ccccc2)c2cc(-c4ccccc4)cc4c5ccccc5c5ccccc5c5cccnc5n3c42)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C72H45N4O.Pt/c1-5-22-48(23-6-1)52-42-64-60-35-16-14-33-58(60)57-32-13-15-34-59(57)61-38-21-41-73-72(61)76-68-46-69(62(51-28-11-4-12-29-51)45-63(68)65(43-52)71(64)76)77-54-31-19-30-53(44-54)74-47-75(67-40-18-17-39-66(67)74)70-55(49-24-7-2-8-25-49)36-20-37-56(70)50-26-9-3-10-27-50;/h1-43,45,47H;/q-3;
InChIKeyCSODCOXMWOELFP-UHFFFAOYSA-N
MW1177.26 g/mol
LogP19.13
Rot. Bonds8

About CID 171460189

CID 171460189 (PubChem CID 171460189) has the molecular formula C72H45N4OPt-3 and a molecular weight of 1177.26 g/mol.

Molecular Properties

Compound NameCID 171460189
PubChem CID171460189
Molecular FormulaC72H45N4OPt-3
Molecular Weight1177.26 g/mol
Exact Mass1176.33
IUPAC Name—
SMILES[Pt].[c-]1c(Oc2[c-]c3c(cc2-c2ccccc2)c2cc(-c4ccccc4)cc4c5ccccc5c5ccccc5c5cccnc5n3c42)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C72H45N4O.Pt/c1-5-22-48(23-6-1)52-42-64-60-35-16-14-33-58(60)57-32-13-15-34-59(57)61-38-21-41-73-72(61)76-68-46-69(62(51-28-11-4-12-29-51)45-63(68)65(43-52)71(64)76)77-54-31-19-30-53(44-54)74-47-75(67-40-18-17-39-66(67)74)70-55(49-24-7-2-8-25-49)36-20-37-56(70)50-26-9-3-10-27-50;/h1-43,45,47H;/q-3;
InChIKeyCSODCOXMWOELFP-UHFFFAOYSA-N
XLogP19.13
TPSA33.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.26
LogP ≤ 519.13
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

CID 171460138
CID 171460138
CID 171460217
CID 171460217
9-[4-tert-butyl-5-(4-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-3,6-diphenyl-1H-carbazol-1-ide;platinum
CID 168780812
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
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
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
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[9-(4-tert-butylphenyl)fluoren-9-yl]-2-pyridinyl]-3-phenyl-1H-carbazol-1-ide;platinum
CID 172545872
CID 171576360
CID 171576360
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780768
CID 171576301
CID 171576301
9-(4-tert-butyl-5-phenyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 168780235
1-(2,6-diphenylphenyl)-3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]-2H-benzimidazol-2-ide;platinum(4+);cyanide
CID 177105798

Frequently Asked Questions

What is the IUPAC name of CID 171460189?
The IUPAC name of CID 171460189 (CID 171460189) is not available.
What is the SMILES notation for CID 171460189?
The canonical SMILES for CID 171460189 is [Pt].[c-]1c(Oc2[c-]c3c(cc2-c2ccccc2)c2cc(-c4ccccc4)cc4c5ccccc5c5ccccc5c5cccnc5n3c42)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21.
What is the InChIKey of CID 171460189?
The InChIKey is CSODCOXMWOELFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45N4O.Pt/c1-5-22-48(23-6-1)52-42-64-60-35-16-14-33-58(60)57-32-13-15-34-59(57)61-38-21-41-73-72(61)76-68-46-69(62(51-28-11-4-12-29-51)45-63(68)65(43-52)71(64)76)77-54-31-19-30-53(44-54)74-47-75(67-40-18-17-39-66(67)74)70-55(49-24-7-2-8-25-49)36-20-37-56(70)50-26-9-3-10-27-50;/h1-43,45,47H;/q-3;.
What are the key properties of CID 171460189?
CID 171460189 has a molecular weight of 1177.26 g/mol, XLogP of 19.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171460189 is sourced from PubChem (CID 171460189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).