CID 169019260

C76H57N5OPt-2 — CID 169019260

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cccc4c3-[n+]3[c-]n(-c5[c-]c(Oc6[c-]c7c(cc6)c6ccccc6n7-c6cc(C([2H])([2H])C(C)(C)C)ccn6)cc(C#N)c5)c5cccc(c53)-c3ccccc3-c3ccc(C(C)(C)C)cc3-4)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].[Pt]
InChIInChI=1S/C76H57N5O.Pt/c1-75(2,3)46-49-35-36-78-72(39-49)81-69-29-16-15-25-64(69)65-34-32-58(45-71(65)81)82-59-38-50(47-77)37-57(44-59)79-48-80-73-60(55-41-53(51-19-9-7-10-20-51)40-54(42-55)52-21-11-8-12-22-52)26-17-27-67(73)68-43-56(76(4,5)6)31-33-63(68)61-23-13-14-24-62(61)66-28-18-30-70(79)74(66)80;/h7-43H,46H2,1-6H3;/q-2;/i7D,8D,9D,10D,11D,12D,19D,20D,21D,22D,40D,41D,42D,46D2;
InChIKeyMUROWFPTRCAUTC-YRBYVTPNSA-N
MW1266.50 g/mol
LogP18.66
Rot. Bonds8

About CID 169019260

CID 169019260 (PubChem CID 169019260) has the molecular formula C76H57N5OPt-2 and a molecular weight of 1266.50 g/mol.

Molecular Properties

Compound NameCID 169019260
PubChem CID169019260
Molecular FormulaC76H57N5OPt-2
Molecular Weight1266.50 g/mol
Exact Mass1265.52
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cccc4c3-[n+]3[c-]n(-c5[c-]c(Oc6[c-]c7c(cc6)c6ccccc6n7-c6cc(C([2H])([2H])C(C)(C)C)ccn6)cc(C#N)c5)c5cccc(c53)-c3ccccc3-c3ccc(C(C)(C)C)cc3-4)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].[Pt]
InChIInChI=1S/C76H57N5O.Pt/c1-75(2,3)46-49-35-36-78-72(39-49)81-69-29-16-15-25-64(69)65-34-32-58(45-71(65)81)82-59-38-50(47-77)37-57(44-59)79-48-80-73-60(55-41-53(51-19-9-7-10-20-51)40-54(42-55)52-21-11-8-12-22-52)26-17-27-67(73)68-43-56(76(4,5)6)31-33-63(68)61-23-13-14-24-62(61)66-28-18-30-70(79)74(66)80;/h7-43H,46H2,1-6H3;/q-2;/i7D,8D,9D,10D,11D,12D,19D,20D,21D,22D,40D,41D,42D,46D2;
InChIKeyMUROWFPTRCAUTC-YRBYVTPNSA-N
XLogP18.66
TPSA59.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001266.50
LogP ≤ 518.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 169019219
CID 169019219
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-(1,1-dideuterio-2,2-dimethylpropyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 176798026
2-[3-[5-tert-butyl-3-[2-tert-butyl-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171439239
2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171609094
CID 171046530
CID 171046530
CID 169019221
CID 169019221
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171609006
CID 171048351
CID 171048351
CID 171427592
CID 171427592
CID 168782383
CID 168782383
7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-8H-pyrido[2,3-b]indol-8-ide;platinum
CID 171610283
CID 171047289
CID 171047289

Frequently Asked Questions

What is the IUPAC name of CID 169019260?
The IUPAC name of CID 169019260 (CID 169019260) is not available.
What is the SMILES notation for CID 169019260?
The canonical SMILES for CID 169019260 is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cccc4c3-[n+]3[c-]n(-c5[c-]c(Oc6[c-]c7c(cc6)c6ccccc6n7-c6cc(C([2H])([2H])C(C)(C)C)ccn6)cc(C#N)c5)c5cccc(c53)-c3ccccc3-c3ccc(C(C)(C)C)cc3-4)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].[Pt].
What is the InChIKey of CID 169019260?
The InChIKey is MUROWFPTRCAUTC-YRBYVTPNSA-N. The full InChI is InChI=1S/C76H57N5O.Pt/c1-75(2,3)46-49-35-36-78-72(39-49)81-69-29-16-15-25-64(69)65-34-32-58(45-71(65)81)82-59-38-50(47-77)37-57(44-59)79-48-80-73-60(55-41-53(51-19-9-7-10-20-51)40-54(42-55)52-21-11-8-12-22-52)26-17-27-67(73)68-43-56(76(4,5)6)31-33-63(68)61-23-13-14-24-62(61)66-28-18-30-70(79)74(66)80;/h7-43H,46H2,1-6H3;/q-2;/i7D,8D,9D,10D,11D,12D,19D,20D,21D,22D,40D,41D,42D,46D2;.
What are the key properties of CID 169019260?
CID 169019260 has a molecular weight of 1266.50 g/mol, XLogP of 18.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169019260 is sourced from PubChem (CID 169019260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).