CID 170654850

C60H61N5OPt-2 — CID 170654850

IUPAC—
SMILESCc1cccc(-c2ccccc2)c1-c1n[n+](-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[c-]n1-c1[c-]c(Oc2[c-]c3c(cc2)c2cc(C(C)(C)C)ccc2n3-c2cc(C(C)(C)C)ccn2)ccc1.[Pt]
InChIInChI=1S/C60H61N5O.Pt/c1-39-19-17-24-49(40-20-15-14-16-21-40)55(39)56-62-64(46-32-43(59(8,9)10)31-44(33-46)60(11,12)13)38-63(56)45-22-18-23-47(36-45)66-48-26-27-50-51-34-41(57(2,3)4)25-28-52(51)65(53(50)37-48)54-35-42(29-30-61-54)58(5,6)7;/h14-35H,1-13H3;/q-2;
InChIKeyQQCXVUNTXOPLSA-UHFFFAOYSA-N
MW1063.26 g/mol
LogP14.66
Rot. Bonds7

About CID 170654850

CID 170654850 (PubChem CID 170654850) has the molecular formula C60H61N5OPt-2 and a molecular weight of 1063.26 g/mol.

Molecular Properties

Compound NameCID 170654850
PubChem CID170654850
Molecular FormulaC60H61N5OPt-2
Molecular Weight1063.26 g/mol
Exact Mass1062.45
IUPAC Name—
SMILESCc1cccc(-c2ccccc2)c1-c1n[n+](-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[c-]n1-c1[c-]c(Oc2[c-]c3c(cc2)c2cc(C(C)(C)C)ccc2n3-c2cc(C(C)(C)C)ccn2)ccc1.[Pt]
InChIInChI=1S/C60H61N5O.Pt/c1-39-19-17-24-49(40-20-15-14-16-21-40)55(39)56-62-64(46-32-43(59(8,9)10)31-44(33-46)60(11,12)13)38-63(56)45-22-18-23-47(36-45)66-48-26-27-50-51-34-41(57(2,3)4)25-28-52(51)65(53(50)37-48)54-35-42(29-30-61-54)58(5,6)7;/h14-35H,1-13H3;/q-2;
InChIKeyQQCXVUNTXOPLSA-UHFFFAOYSA-N
XLogP14.66
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.26
LogP ≤ 514.66
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 170654705
CID 170654705
CID 170654678
CID 170654678
CID 170654916
CID 170654916
CID 170654733
CID 170654733
6-tert-butyl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 171609096
CID 164734067
CID 164734067
CID 170654621
CID 170654621
2-[3-[5-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 154594784
2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-(2-phenylpropan-2-yl)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 162447559
5,10-ditert-butyl-15-[9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-8H-carbazol-8-id-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene;platinum
CID 166562739
9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-1H-carbazol-1-ide;platinum
CID 171765554
2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 154594723

Frequently Asked Questions

What is the IUPAC name of CID 170654850?
The IUPAC name of CID 170654850 (CID 170654850) is not available.
What is the SMILES notation for CID 170654850?
The canonical SMILES for CID 170654850 is Cc1cccc(-c2ccccc2)c1-c1n[n+](-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[c-]n1-c1[c-]c(Oc2[c-]c3c(cc2)c2cc(C(C)(C)C)ccc2n3-c2cc(C(C)(C)C)ccn2)ccc1.[Pt].
What is the InChIKey of CID 170654850?
The InChIKey is QQCXVUNTXOPLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H61N5O.Pt/c1-39-19-17-24-49(40-20-15-14-16-21-40)55(39)56-62-64(46-32-43(59(8,9)10)31-44(33-46)60(11,12)13)38-63(56)45-22-18-23-47(36-45)66-48-26-27-50-51-34-41(57(2,3)4)25-28-52(51)65(53(50)37-48)54-35-42(29-30-61-54)58(5,6)7;/h14-35H,1-13H3;/q-2;.
What are the key properties of CID 170654850?
CID 170654850 has a molecular weight of 1063.26 g/mol, XLogP of 14.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170654850 is sourced from PubChem (CID 170654850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).