CID 171595917

C69H53N5OPt-2 — CID 171595917

IUPAC—
SMILESCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)ccc4)ccc3c3cc4c5cccc6c7ccccc7n(c4cc32)c65)c1
InChIInChI=1S/C69H53N5O.Pt/c1-43-32-33-70-65(34-43)73-62-39-50(30-31-54(62)57-40-58-56-26-17-25-55-53-22-11-12-27-59(53)74(67(55)56)64(58)41-63(57)73)75-49-21-15-20-48(38-49)71-42-72(61-29-14-13-28-60(61)71)66-51(44-18-9-8-10-19-44)23-16-24-52(66)45-35-46(68(2,3)4)37-47(36-45)69(5,6)7;/h8-37,40-41H,1-7H3;/q-2;
InChIKeyGNOKXRKLGIBKSM-UHFFFAOYSA-N
MW1163.29 g/mol
LogP17.77
Rot. Bonds7

About CID 171595917

CID 171595917 (PubChem CID 171595917) has the molecular formula C69H53N5OPt-2 and a molecular weight of 1163.29 g/mol.

Molecular Properties

Compound NameCID 171595917
PubChem CID171595917
Molecular FormulaC69H53N5OPt-2
Molecular Weight1163.29 g/mol
Exact Mass1162.39
IUPAC Name—
SMILESCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)ccc4)ccc3c3cc4c5cccc6c7ccccc7n(c4cc32)c65)c1
InChIInChI=1S/C69H53N5O.Pt/c1-43-32-33-70-65(34-43)73-62-39-50(30-31-54(62)57-40-58-56-26-17-25-55-53-22-11-12-27-59(53)74(67(55)56)64(58)41-63(57)73)75-49-21-15-20-48(38-49)71-42-72(61-29-14-13-28-60(61)71)66-51(44-18-9-8-10-19-44)23-16-24-52(66)45-35-46(68(2,3)4)37-47(36-45)69(5,6)7;/h8-37,40-41H,1-7H3;/q-2;
InChIKeyGNOKXRKLGIBKSM-UHFFFAOYSA-N
XLogP17.77
TPSA41.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001163.29
LogP ≤ 517.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 171595915
CID 171595915
CID 171595982
CID 171595982
CID 171595864
CID 171595864
CID 171596111
CID 171596111
CID 171596058
CID 171596058
CID 171595889
CID 171595889
[1-[3-[[5-(3,5-ditert-butylphenyl)-1-(4-methyl-2-pyridinyl)-2,3,4,8-tetrahydroquinolin-8-id-7-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
CID 169066460
[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
[1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[9-(4-tert-butyltelluropheno[2,3-b]pyridin-6-yl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 167378691
CID 171576360
CID 171576360
CID 171576301
CID 171576301
[1-[3-[[9-[4-(dimethylamino)-5-pyrimidin-2-yl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
CID 165167568

Frequently Asked Questions

What is the IUPAC name of CID 171595917?
The IUPAC name of CID 171595917 (CID 171595917) is not available.
What is the SMILES notation for CID 171595917?
The canonical SMILES for CID 171595917 is Cc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)ccc4)ccc3c3cc4c5cccc6c7ccccc7n(c4cc32)c65)c1.
What is the InChIKey of CID 171595917?
The InChIKey is GNOKXRKLGIBKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H53N5O.Pt/c1-43-32-33-70-65(34-43)73-62-39-50(30-31-54(62)57-40-58-56-26-17-25-55-53-22-11-12-27-59(53)74(67(55)56)64(58)41-63(57)73)75-49-21-15-20-48(38-49)71-42-72(61-29-14-13-28-60(61)71)66-51(44-18-9-8-10-19-44)23-16-24-52(66)45-35-46(68(2,3)4)37-47(36-45)69(5,6)7;/h8-37,40-41H,1-7H3;/q-2;.
What are the key properties of CID 171595917?
CID 171595917 has a molecular weight of 1163.29 g/mol, XLogP of 17.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171595917 is sourced from PubChem (CID 171595917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).