CID 165375073

C61H61N4OPt-3 — CID 165375073

IUPAC—
SMILESCc1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C4(c6cccc7c6N5[CH-]N7C)c5c(cc(C(C)(C)C)cc5C(C)(C)C)-c5cc(C(C)(C)C)cc(C(C)(C)C)c54)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C61H61N4O.Pt/c1-36-26-27-62-53(28-36)65-49-20-16-15-18-41(49)42-24-22-39(33-51(42)65)66-40-23-25-45-52(34-40)64-35-63(14)50-21-17-19-46(56(50)64)61(45)54-43(29-37(57(2,3)4)31-47(54)59(8,9)10)44-30-38(58(5,6)7)32-48(55(44)61)60(11,12)13;/h15-32,35H,1-14H3;/q-3;
InChIKeyAHRJGEZQLALAPN-UHFFFAOYSA-N
MW1061.26 g/mol
LogP15.45
Rot. Bonds3

About CID 165375073

CID 165375073 (PubChem CID 165375073) has the molecular formula C61H61N4OPt-3 and a molecular weight of 1061.26 g/mol.

Molecular Properties

Compound NameCID 165375073
PubChem CID165375073
Molecular FormulaC61H61N4OPt-3
Molecular Weight1061.26 g/mol
Exact Mass1060.45
IUPAC Name—
SMILESCc1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C4(c6cccc7c6N5[CH-]N7C)c5c(cc(C(C)(C)C)cc5C(C)(C)C)-c5cc(C(C)(C)C)cc(C(C)(C)C)c54)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C61H61N4O.Pt/c1-36-26-27-62-53(28-36)65-49-20-16-15-18-41(49)42-24-22-39(33-51(42)65)66-40-23-25-45-52(34-40)64-35-63(14)50-21-17-19-46(56(50)64)61(45)54-43(29-37(57(2,3)4)31-47(54)59(8,9)10)44-30-38(58(5,6)7)32-48(55(44)61)60(11,12)13;/h15-32,35H,1-14H3;/q-3;
InChIKeyAHRJGEZQLALAPN-UHFFFAOYSA-N
XLogP15.45
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.26
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

CID 165375274
CID 165375274
CID 165374942
CID 165374942
CID 165375144
CID 165375144
CID 165374774
CID 165374774
CID 165375161
CID 165375161
CID 165374956
CID 165374956
CID 165374747
CID 165374747
CID 165374844
CID 165374844
CID 165374860
CID 165374860
CID 155616633
CID 155616633
2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(2,4-ditert-butylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 163956663
2-[3-[3-[2-(4-tert-butylphenyl)-6-[4-(2,4-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 177082830

Frequently Asked Questions

What is the IUPAC name of CID 165375073?
The IUPAC name of CID 165375073 (CID 165375073) is not available.
What is the SMILES notation for CID 165375073?
The canonical SMILES for CID 165375073 is Cc1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)C4(c6cccc7c6N5[CH-]N7C)c5c(cc(C(C)(C)C)cc5C(C)(C)C)-c5cc(C(C)(C)C)cc(C(C)(C)C)c54)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 165375073?
The InChIKey is AHRJGEZQLALAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61N4O.Pt/c1-36-26-27-62-53(28-36)65-49-20-16-15-18-41(49)42-24-22-39(33-51(42)65)66-40-23-25-45-52(34-40)64-35-63(14)50-21-17-19-46(56(50)64)61(45)54-43(29-37(57(2,3)4)31-47(54)59(8,9)10)44-30-38(58(5,6)7)32-48(55(44)61)60(11,12)13;/h15-32,35H,1-14H3;/q-3;.
What are the key properties of CID 165375073?
CID 165375073 has a molecular weight of 1061.26 g/mol, XLogP of 15.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165375073 is sourced from PubChem (CID 165375073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).