CID 171047097

C78H63N5OPt-2 — CID 171047097

IUPAC—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4ccc(C(C)(C)C)cc4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.[Pt]
InChIInChI=1S/C78H63N5O.Pt/c1-76(2,3)51-35-33-49(34-36-51)50-41-65-59-25-12-10-23-57(59)58-24-11-13-26-60(58)66-43-53(78(7,8)9)44-72(82-67-30-17-14-27-61(67)62-28-15-18-31-68(62)82)75(66)81-48-80(71(42-50)74(65)81)54-21-20-22-55(46-54)84-56-37-38-64-63-29-16-19-32-69(63)83(70(64)47-56)73-45-52(39-40-79-73)77(4,5)6;/h10-45H,1-9H3;/q-2;/i10D,11D,12D,13D,23D,24D,25D,26D;
InChIKeyWHSYNVGCILHAKQ-LNNCWZJBSA-N
MW1289.52 g/mol
LogP19.56
Rot. Bonds6

About CID 171047097

CID 171047097 (PubChem CID 171047097) has the molecular formula C78H63N5OPt-2 and a molecular weight of 1289.52 g/mol.

Molecular Properties

Compound NameCID 171047097
PubChem CID171047097
Molecular FormulaC78H63N5OPt-2
Molecular Weight1289.52 g/mol
Exact Mass1288.52
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4ccc(C(C)(C)C)cc4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.[Pt]
InChIInChI=1S/C78H63N5O.Pt/c1-76(2,3)51-35-33-49(34-36-51)50-41-65-59-25-12-10-23-57(59)58-24-11-13-26-60(58)66-43-53(78(7,8)9)44-72(82-67-30-17-14-27-61(67)62-28-15-18-31-68(62)82)75(66)81-48-80(71(42-50)74(65)81)54-21-20-22-55(46-54)84-56-37-38-64-63-29-16-19-32-69(63)83(70(64)47-56)73-45-52(39-40-79-73)77(4,5)6;/h10-45H,1-9H3;/q-2;/i10D,11D,12D,13D,23D,24D,25D,26D;
InChIKeyWHSYNVGCILHAKQ-LNNCWZJBSA-N
XLogP19.56
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001289.52
LogP ≤ 519.56
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

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CID 171047143
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CID 171047755
CID 171047755
CID 171046653
CID 171046653
CID 171046631
CID 171046631
CID 171048025
CID 171048025
CID 171047575
CID 171047575
2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-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 171428463
2-[3-[3-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(4-tert-butylphenyl)-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 171428323
CID 171047719
CID 171047719
CID 171047489
CID 171047489
CID 171047619
CID 171047619

Frequently Asked Questions

What is the IUPAC name of CID 171047097?
The IUPAC name of CID 171047097 (CID 171047097) is not available.
What is the SMILES notation for CID 171047097?
The canonical SMILES for CID 171047097 is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4ccc(C(C)(C)C)cc4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.[Pt].
What is the InChIKey of CID 171047097?
The InChIKey is WHSYNVGCILHAKQ-LNNCWZJBSA-N. The full InChI is InChI=1S/C78H63N5O.Pt/c1-76(2,3)51-35-33-49(34-36-51)50-41-65-59-25-12-10-23-57(59)58-24-11-13-26-60(58)66-43-53(78(7,8)9)44-72(82-67-30-17-14-27-61(67)62-28-15-18-31-68(62)82)75(66)81-48-80(71(42-50)74(65)81)54-21-20-22-55(46-54)84-56-37-38-64-63-29-16-19-32-69(63)83(70(64)47-56)73-45-52(39-40-79-73)77(4,5)6;/h10-45H,1-9H3;/q-2;/i10D,11D,12D,13D,23D,24D,25D,26D;.
What are the key properties of CID 171047097?
CID 171047097 has a molecular weight of 1289.52 g/mol, XLogP of 19.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047097 is sourced from PubChem (CID 171047097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).