CID 170654690

C59H44N6OPt-2 — CID 170654690

IUPAC—
SMILESCc1cc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c(-c6ccccc6)n5)nc(C(C)(C)C)c4)ccc3c3ccccc32)ncc1-c1ccccc1.[Pt]
InChIInChI=1S/C59H44N6O.Pt/c1-40-34-55(60-38-51(40)43-24-13-7-14-25-43)65-52-31-18-17-28-49(52)50-33-32-45(35-53(50)65)66-46-36-54(59(2,3)4)61-56(37-46)64-39-63(58(62-64)44-26-15-8-16-27-44)57-47(41-20-9-5-10-21-41)29-19-30-48(57)42-22-11-6-12-23-42;/h5-34,36,38H,1-4H3;/q-2;
InChIKeyJPSZVDMUGOAFQA-UHFFFAOYSA-N
MW1048.12 g/mol
LogP13.50
Rot. Bonds9

About CID 170654690

CID 170654690 (PubChem CID 170654690) has the molecular formula C59H44N6OPt-2 and a molecular weight of 1048.12 g/mol.

Molecular Properties

Compound NameCID 170654690
PubChem CID170654690
Molecular FormulaC59H44N6OPt-2
Molecular Weight1048.12 g/mol
Exact Mass1047.32
IUPAC Name—
SMILESCc1cc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c(-c6ccccc6)n5)nc(C(C)(C)C)c4)ccc3c3ccccc32)ncc1-c1ccccc1.[Pt]
InChIInChI=1S/C59H44N6O.Pt/c1-40-34-55(60-38-51(40)43-24-13-7-14-25-43)65-52-31-18-17-28-49(52)50-33-32-45(35-53(50)65)66-46-36-54(59(2,3)4)61-56(37-46)64-39-63(58(62-64)44-26-15-8-16-27-44)57-47(41-20-9-5-10-21-41)29-19-30-48(57)42-22-11-6-12-23-42;/h5-34,36,38H,1-4H3;/q-2;
InChIKeyJPSZVDMUGOAFQA-UHFFFAOYSA-N
XLogP13.50
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.12
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 170654623
CID 170654623
CID 170654691
CID 170654691
CID 170654592
CID 170654592
CID 170654728
CID 170654728
CID 170654916
CID 170654916
9-[5-[3,5-di(carbazol-9-yl)phenyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176797996
CID 164734067
CID 164734067
2-[[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155657262
[1-(2,6-diphenylphenyl)-3-[3-[[9-(4-methyl-5-pyrimidin-5-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 165167879
9-[5-(4-tert-butylphenyl)-4-(2-methyl-2-phenylpropyl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 171609072
2-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171427106
2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 164727470

Frequently Asked Questions

What is the IUPAC name of CID 170654690?
The IUPAC name of CID 170654690 (CID 170654690) is not available.
What is the SMILES notation for CID 170654690?
The canonical SMILES for CID 170654690 is Cc1cc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c(-c6ccccc6)n5)nc(C(C)(C)C)c4)ccc3c3ccccc32)ncc1-c1ccccc1.[Pt].
What is the InChIKey of CID 170654690?
The InChIKey is JPSZVDMUGOAFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N6O.Pt/c1-40-34-55(60-38-51(40)43-24-13-7-14-25-43)65-52-31-18-17-28-49(52)50-33-32-45(35-53(50)65)66-46-36-54(59(2,3)4)61-56(37-46)64-39-63(58(62-64)44-26-15-8-16-27-44)57-47(41-20-9-5-10-21-41)29-19-30-48(57)42-22-11-6-12-23-42;/h5-34,36,38H,1-4H3;/q-2;.
What are the key properties of CID 170654690?
CID 170654690 has a molecular weight of 1048.12 g/mol, XLogP of 13.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170654690 is sourced from PubChem (CID 170654690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).