CID 171595864

C66H47N5OPt-2 — CID 171595864

IUPAC—
SMILESCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)ccc4C)ccc3c3cc4c5cccc6c7ccccc7n(c4cc32)c65)c1
InChIInChI=1S/C66H47N5O.Pt/c1-41-31-32-67-63(33-41)70-59-37-47(29-30-49(59)54-38-55-51-23-16-22-50-48-21-12-13-24-56(48)71(65(50)51)61(55)39-60(54)70)72-62-36-46(28-27-42(62)2)68-40-69(58-26-15-14-25-57(58)68)64-52(43-17-8-6-9-18-43)34-45(66(3,4)5)35-53(64)44-19-10-7-11-20-44;/h6-35,38-39H,1-5H3;/q-2;
InChIKeyOWFKRJZRIKMFSH-UHFFFAOYSA-N
MW1121.21 g/mol
LogP16.78
Rot. Bonds7

About CID 171595864

CID 171595864 (PubChem CID 171595864) has the molecular formula C66H47N5OPt-2 and a molecular weight of 1121.21 g/mol.

Molecular Properties

Compound NameCID 171595864
PubChem CID171595864
Molecular FormulaC66H47N5OPt-2
Molecular Weight1121.21 g/mol
Exact Mass1120.34
IUPAC Name—
SMILESCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)ccc4C)ccc3c3cc4c5cccc6c7ccccc7n(c4cc32)c65)c1
InChIInChI=1S/C66H47N5O.Pt/c1-41-31-32-67-63(33-41)70-59-37-47(29-30-49(59)54-38-55-51-23-16-22-50-48-21-12-13-24-56(48)71(65(50)51)61(55)39-60(54)70)72-62-36-46(28-27-42(62)2)68-40-69(58-26-15-14-25-57(58)68)64-52(43-17-8-6-9-18-43)34-45(66(3,4)5)35-53(64)44-19-10-7-11-20-44;/h6-35,38-39H,1-5H3;/q-2;
InChIKeyOWFKRJZRIKMFSH-UHFFFAOYSA-N
XLogP16.78
TPSA41.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.21
LogP ≤ 516.78
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 171596111
CID 171596111
CID 171595889
CID 171595889
CID 171595917
CID 171595917
CID 171596058
CID 171596058
CID 171595915
CID 171595915
CID 171595982
CID 171595982
CID 171596018
CID 171596018
CID 171596106
CID 171596106
[1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(11-pyridin-2-yl-11,15-diazaheptacyclo[13.10.1.02,14.04,12.05,10.016,21.022,26]hexacosa-1(25),2,4(12),5(10),6,8,13,16,18,20,22(26),23-dodecaen-8-yl)oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum
CID 171595890
[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
[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-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[4-carbazol-9-yl-2,6-di(dibenzofuran-2-yl)phenyl]benzimidazol-2-ylidene]platinum
CID 164804250

Frequently Asked Questions

What is the IUPAC name of CID 171595864?
The IUPAC name of CID 171595864 (CID 171595864) is not available.
What is the SMILES notation for CID 171595864?
The canonical SMILES for CID 171595864 is Cc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)ccc4C)ccc3c3cc4c5cccc6c7ccccc7n(c4cc32)c65)c1.
What is the InChIKey of CID 171595864?
The InChIKey is OWFKRJZRIKMFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47N5O.Pt/c1-41-31-32-67-63(33-41)70-59-37-47(29-30-49(59)54-38-55-51-23-16-22-50-48-21-12-13-24-56(48)71(65(50)51)61(55)39-60(54)70)72-62-36-46(28-27-42(62)2)68-40-69(58-26-15-14-25-57(58)68)64-52(43-17-8-6-9-18-43)34-45(66(3,4)5)35-53(64)44-19-10-7-11-20-44;/h6-35,38-39H,1-5H3;/q-2;.
What are the key properties of CID 171595864?
CID 171595864 has a molecular weight of 1121.21 g/mol, XLogP of 16.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171595864 is sourced from PubChem (CID 171595864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).