CID 155616486

C85H53N4OPt-3 — CID 155616486

IUPAC—
SMILES[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1N1[CH-]N(c3c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cccc(c31)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C85H53N4O.Pt/c1-5-23-56(24-6-1)60-47-61(57-25-7-2-8-26-57)50-64(49-60)68-34-21-35-69(65-51-62(58-27-9-3-10-28-58)48-63(52-65)59-29-11-4-12-30-59)83(68)87-55-88-81-54-67(90-66-42-44-73-72-33-15-18-39-78(72)89(80(73)53-66)82-41-19-20-46-86-82)43-45-76(81)85(77-38-22-40-79(87)84(77)88)74-36-16-13-31-70(74)71-32-14-17-37-75(71)85;/h1-52,55H;/q-3;
InChIKeyVVORQNYNYCGBIB-UHFFFAOYSA-N
MW1341.46 g/mol
LogP21.66
Rot. Bonds10

About CID 155616486

CID 155616486 (PubChem CID 155616486) has the molecular formula C85H53N4OPt-3 and a molecular weight of 1341.46 g/mol.

Molecular Properties

Compound NameCID 155616486
PubChem CID155616486
Molecular FormulaC85H53N4OPt-3
Molecular Weight1341.46 g/mol
Exact Mass1340.39
IUPAC Name—
SMILES[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1N1[CH-]N(c3c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cccc(c31)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C85H53N4O.Pt/c1-5-23-56(24-6-1)60-47-61(57-25-7-2-8-26-57)50-64(49-60)68-34-21-35-69(65-51-62(58-27-9-3-10-28-58)48-63(52-65)59-29-11-4-12-30-59)83(68)87-55-88-81-54-67(90-66-42-44-73-72-33-15-18-39-78(72)89(80(73)53-66)82-41-19-20-46-86-82)43-45-76(81)85(77-38-22-40-79(87)84(77)88)74-36-16-13-31-70(74)71-32-14-17-37-75(71)85;/h1-52,55H;/q-3;
InChIKeyVVORQNYNYCGBIB-UHFFFAOYSA-N
XLogP21.66
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001341.46
LogP ≤ 521.66
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 155616539
CID 155616539
CID 155616746
CID 155616746
CID 165375161
CID 165375161
CID 159650736
CID 159650736
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 165374956
CID 165374956
CID 165374774
CID 165374774
CID 165374844
CID 165374844
9-[4-(9-phenylfluoren-9-yl)-2-pyridinyl]-2-[3-[3-(2,4,6-triphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 172545748
9-[4-[9-(3,5-ditert-butylphenyl)fluoren-9-yl]-2-pyridinyl]-2-[3-[3-(2,4,6-triphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 172546035
2-[2,6-bis(3,5-diphenylphenyl)phenyl]-5-methyl-4-phenyl-8-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-1,9-dihydroimidazo[5,1-c][1,4,2]benzodiazaborinine-1,9-diide;2,5-dimethyl-4-phenyl-8-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-1,9-dihydroimidazo[5,1-c][1,4,2]benzodiazaborinine-1,9-diide;2-(2,6-diphenylphenyl)-5-methyl-4-phenyl-8-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-1,9-dihydroimidazo[5,1-c][1,4,2]benzodiazaborinine-1,9-diide;5-methyl-2,4-diphenyl-8-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-1,9-dihydroimidazo[5,1-c][1,4,2]benzodiazaborinine-1,9-diide;platinum
CID 159899918
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

Frequently Asked Questions

What is the IUPAC name of CID 155616486?
The IUPAC name of CID 155616486 (CID 155616486) is not available.
What is the SMILES notation for CID 155616486?
The canonical SMILES for CID 155616486 is [Pt].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1N1[CH-]N(c3c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cccc(c31)C21c2ccccc2-c2ccccc21.
What is the InChIKey of CID 155616486?
The InChIKey is VVORQNYNYCGBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H53N4O.Pt/c1-5-23-56(24-6-1)60-47-61(57-25-7-2-8-26-57)50-64(49-60)68-34-21-35-69(65-51-62(58-27-9-3-10-28-58)48-63(52-65)59-29-11-4-12-30-59)83(68)87-55-88-81-54-67(90-66-42-44-73-72-33-15-18-39-78(72)89(80(73)53-66)82-41-19-20-46-86-82)43-45-76(81)85(77-38-22-40-79(87)84(77)88)74-36-16-13-31-70(74)71-32-14-17-37-75(71)85;/h1-52,55H;/q-3;.
What are the key properties of CID 155616486?
CID 155616486 has a molecular weight of 1341.46 g/mol, XLogP of 21.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155616486 is sourced from PubChem (CID 155616486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).