CID 168857682

C70H65N4OPtS-3 — CID 168857682

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4sc6ccc7ccccc7c6c4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc1.[Pt]
InChIInChI=1S/C70H65N4OS.Pt/c1-67(2,3)47-29-24-45(25-30-47)56-38-50(70(10,11)12)39-57(46-26-31-48(32-27-46)68(4,5)6)64(56)73-43-72(58-22-15-16-23-59(58)73)51-19-17-20-52(41-51)75-53-33-34-55-60(42-53)74(62-40-49(36-37-71-62)69(7,8)9)65-63-54-21-14-13-18-44(54)28-35-61(63)76-66(55)65;/h13-40,43H,1-12H3;/q-3;
InChIKeySYEWDZAUQUFXEF-UHFFFAOYSA-N
MW1205.46 g/mol
LogP19.87
Rot. Bonds7

About CID 168857682

CID 168857682 (PubChem CID 168857682) has the molecular formula C70H65N4OPtS-3 and a molecular weight of 1205.46 g/mol.

Molecular Properties

Compound NameCID 168857682
PubChem CID168857682
Molecular FormulaC70H65N4OPtS-3
Molecular Weight1205.46 g/mol
Exact Mass1204.45
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4sc6ccc7ccccc7c6c4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc1.[Pt]
InChIInChI=1S/C70H65N4OS.Pt/c1-67(2,3)47-29-24-45(25-30-47)56-38-50(70(10,11)12)39-57(46-26-31-48(32-27-46)68(4,5)6)64(56)73-43-72(58-22-15-16-23-59(58)73)51-19-17-20-52(41-51)75-53-33-34-55-60(42-53)74(62-40-49(36-37-71-62)69(7,8)9)65-63-54-21-14-13-18-44(54)28-35-61(63)76-66(55)65;/h13-40,43H,1-12H3;/q-3;
InChIKeySYEWDZAUQUFXEF-UHFFFAOYSA-N
XLogP19.87
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.46
LogP ≤ 519.87
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 168857737
CID 168857737
2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-1H-[1]benzothiolo[3,2-b]indol-1-ide;platinum
CID 168857655
CID 168857476
CID 168857476
CID 168857771
CID 168857771
CID 168857524
CID 168857524
10-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-dimethyl-2,4,6-triphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-[1]benzothiolo[3,2-b]indol-1-ide;platinum
CID 168857421
2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-1H-[1]benzofuro[3,2-b]indol-1-ide;platinum
CID 168857453
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-1H-[1]benzofuro[3,2-b]indol-1-ide;platinum
CID 168857671
10-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-1H-[1]benzothiolo[3,2-b]indol-1-ide;platinum
CID 168857781
2-[3-[3-[2,6-bis(4-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 177082962
2-[3-[3-[4-tert-butyl-2-(2-tert-butylphenyl)-6-[4-(3-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 177082977
3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
CID 176641818

Frequently Asked Questions

What is the IUPAC name of CID 168857682?
The IUPAC name of CID 168857682 (CID 168857682) is not available.
What is the SMILES notation for CID 168857682?
The canonical SMILES for CID 168857682 is CC(C)(C)c1ccc(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4sc6ccc7ccccc7c6c4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)cc1.[Pt].
What is the InChIKey of CID 168857682?
The InChIKey is SYEWDZAUQUFXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H65N4OS.Pt/c1-67(2,3)47-29-24-45(25-30-47)56-38-50(70(10,11)12)39-57(46-26-31-48(32-27-46)68(4,5)6)64(56)73-43-72(58-22-15-16-23-59(58)73)51-19-17-20-52(41-51)75-53-33-34-55-60(42-53)74(62-40-49(36-37-71-62)69(7,8)9)65-63-54-21-14-13-18-44(54)28-35-61(63)76-66(55)65;/h13-40,43H,1-12H3;/q-3;.
What are the key properties of CID 168857682?
CID 168857682 has a molecular weight of 1205.46 g/mol, XLogP of 19.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168857682 is sourced from PubChem (CID 168857682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).