CID 170654733

C65H63N5OPt-2 — CID 170654733

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2n[n+](-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[c-]n2-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)cc(C(C)(C)C)c2)c([2H])c1[2H].[Pt]
InChIInChI=1S/C65H63N5O.Pt/c1-62(2,3)45-32-33-66-59(39-45)70-57-29-20-19-26-55(57)56-31-30-51(41-58(56)70)71-52-38-48(65(10,11)12)35-49(40-52)68-42-69(50-36-46(63(4,5)6)34-47(37-50)64(7,8)9)67-61(68)60-53(43-22-15-13-16-23-43)27-21-28-54(60)44-24-17-14-18-25-44;/h13-39H,1-12H3;/q-2;/i13D,14D,15D,16D,17D,18D,22D,23D,24D,25D;
InChIKeyCBUNJOLDORYWJE-QMKZPJEISA-N
MW1135.39 g/mol
LogP16.02
Rot. Bonds8

About CID 170654733

CID 170654733 (PubChem CID 170654733) has the molecular formula C65H63N5OPt-2 and a molecular weight of 1135.39 g/mol.

Molecular Properties

Compound NameCID 170654733
PubChem CID170654733
Molecular FormulaC65H63N5OPt-2
Molecular Weight1135.39 g/mol
Exact Mass1134.53
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2n[n+](-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[c-]n2-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)cc(C(C)(C)C)c2)c([2H])c1[2H].[Pt]
InChIInChI=1S/C65H63N5O.Pt/c1-62(2,3)45-32-33-66-59(39-45)70-57-29-20-19-26-55(57)56-31-30-51(41-58(56)70)71-52-38-48(65(10,11)12)35-49(40-52)68-42-69(50-36-46(63(4,5)6)34-47(37-50)64(7,8)9)67-61(68)60-53(43-22-15-13-16-23-43)27-21-28-54(60)44-24-17-14-18-25-44;/h13-39H,1-12H3;/q-2;/i13D,14D,15D,16D,17D,18D,22D,23D,24D,25D;
InChIKeyCBUNJOLDORYWJE-QMKZPJEISA-N
XLogP16.02
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.39
LogP ≤ 516.02
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 170654916
CID 170654916
CID 170654678
CID 170654678
2-[3-[1-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazo[4,5-b]pyridin-1-ium-2-id-3-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 176797910
CID 170654850
CID 170654850
CID 168782278
CID 168782278
CID 170654705
CID 170654705
CID 171047729
CID 171047729
2-[5-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-2,3,4-trideuteriobenzene-6-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 162468741
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)tetraphenylen-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176596471
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-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-3,5-diphenylphenyl]-2H-benzimidazol-2-id-1-yl]-5-tert-butylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 162480734
CID 171047675
CID 171047675

Frequently Asked Questions

What is the IUPAC name of CID 170654733?
The IUPAC name of CID 170654733 (CID 170654733) is not available.
What is the SMILES notation for CID 170654733?
The canonical SMILES for CID 170654733 is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2n[n+](-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[c-]n2-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)cc(C(C)(C)C)c2)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 170654733?
The InChIKey is CBUNJOLDORYWJE-QMKZPJEISA-N. The full InChI is InChI=1S/C65H63N5O.Pt/c1-62(2,3)45-32-33-66-59(39-45)70-57-29-20-19-26-55(57)56-31-30-51(41-58(56)70)71-52-38-48(65(10,11)12)35-49(40-52)68-42-69(50-36-46(63(4,5)6)34-47(37-50)64(7,8)9)67-61(68)60-53(43-22-15-13-16-23-43)27-21-28-54(60)44-24-17-14-18-25-44;/h13-39H,1-12H3;/q-2;/i13D,14D,15D,16D,17D,18D,22D,23D,24D,25D;.
What are the key properties of CID 170654733?
CID 170654733 has a molecular weight of 1135.39 g/mol, XLogP of 16.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170654733 is sourced from PubChem (CID 170654733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).