CID 165374962

C55H48N4OPt-2 — CID 165374962

IUPAC—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2cc(C(C)(C)C)ccc2C(C)(C)c2ccc(C(C)(C)C)cc21.[Pt]
InChIInChI=1S/C55H48N4O.Pt/c1-52(2,3)34-20-25-40-44(29-34)55(45-30-35(53(4,5)6)21-26-41(45)54(40,7)8)42-27-23-37(32-49(42)58-33-57(9)47-18-14-16-43(55)51(47)58)60-36-22-24-39-38-15-10-11-17-46(38)59(48(39)31-36)50-19-12-13-28-56-50;/h10-30H,1-9H3;/q-2;
InChIKeyBXKIWEIZHHVDBU-UHFFFAOYSA-N
MW976.09 g/mol
LogP12.07
Rot. Bonds3

About CID 165374962

CID 165374962 (PubChem CID 165374962) has the molecular formula C55H48N4OPt-2 and a molecular weight of 976.09 g/mol.

Molecular Properties

Compound NameCID 165374962
PubChem CID165374962
Molecular FormulaC55H48N4OPt-2
Molecular Weight976.09 g/mol
Exact Mass975.35
IUPAC Name—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2cc(C(C)(C)C)ccc2C(C)(C)c2ccc(C(C)(C)C)cc21.[Pt]
InChIInChI=1S/C55H48N4O.Pt/c1-52(2,3)34-20-25-40-44(29-34)55(45-30-35(53(4,5)6)21-26-41(45)54(40,7)8)42-27-23-37(32-49(42)58-33-57(9)47-18-14-16-43(55)51(47)58)60-36-22-24-39-38-15-10-11-17-46(38)59(48(39)31-36)50-19-12-13-28-56-50;/h10-30H,1-9H3;/q-2;
InChIKeyBXKIWEIZHHVDBU-UHFFFAOYSA-N
XLogP12.07
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.09
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 165375108
CID 165375108
CID 165374944
CID 165374944
CID 165375055
CID 165375055
CID 165374905
CID 165374905
CID 165375211
CID 165375211
CID 165375006
CID 165375006
CID 165375167
CID 165375167
CID 165375176
CID 165375176
CID 165375106
CID 165375106
CID 165375257
CID 165375257
CID 165374860
CID 165374860
CID 155616496
CID 155616496

Frequently Asked Questions

What is the IUPAC name of CID 165374962?
The IUPAC name of CID 165374962 (CID 165374962) is not available.
What is the SMILES notation for CID 165374962?
The canonical SMILES for CID 165374962 is C[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2cc(C(C)(C)C)ccc2C(C)(C)c2ccc(C(C)(C)C)cc21.[Pt].
What is the InChIKey of CID 165374962?
The InChIKey is BXKIWEIZHHVDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48N4O.Pt/c1-52(2,3)34-20-25-40-44(29-34)55(45-30-35(53(4,5)6)21-26-41(45)54(40,7)8)42-27-23-37(32-49(42)58-33-57(9)47-18-14-16-43(55)51(47)58)60-36-22-24-39-38-15-10-11-17-46(38)59(48(39)31-36)50-19-12-13-28-56-50;/h10-30H,1-9H3;/q-2;.
What are the key properties of CID 165374962?
CID 165374962 has a molecular weight of 976.09 g/mol, XLogP of 12.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165374962 is sourced from PubChem (CID 165374962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).