CID 165374944

C54H38N4OPt-2 — CID 165374944

IUPAC—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2cc(C(C)(C)C)ccc2-c2cccc(-c3ccccc3)c21.[Pt]
InChIInChI=1S/C54H38N4O.Pt/c1-53(2,3)35-23-26-39-42-18-12-17-38(34-14-6-5-7-15-34)51(42)54(45(39)30-35)43-28-25-37(32-49(43)57-33-56(4)47-21-13-19-44(54)52(47)57)59-36-24-27-41-40-16-8-9-20-46(40)58(48(41)31-36)50-22-10-11-29-55-50;/h5-30H,1-4H3;/q-2;
InChIKeyBRKKIVYXFNQSKW-UHFFFAOYSA-N
MW954.00 g/mol
LogP11.78
Rot. Bonds4

About CID 165374944

CID 165374944 (PubChem CID 165374944) has the molecular formula C54H38N4OPt-2 and a molecular weight of 954.00 g/mol.

Molecular Properties

Compound NameCID 165374944
PubChem CID165374944
Molecular FormulaC54H38N4OPt-2
Molecular Weight954.00 g/mol
Exact Mass953.27
IUPAC Name—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2cc(C(C)(C)C)ccc2-c2cccc(-c3ccccc3)c21.[Pt]
InChIInChI=1S/C54H38N4O.Pt/c1-53(2,3)35-23-26-39-42-18-12-17-38(34-14-6-5-7-15-34)51(42)54(45(39)30-35)43-28-25-37(32-49(43)57-33-56(4)47-21-13-19-44(54)52(47)57)59-36-24-27-41-40-16-8-9-20-46(40)58(48(41)31-36)50-22-10-11-29-55-50;/h5-30H,1-4H3;/q-2;
InChIKeyBRKKIVYXFNQSKW-UHFFFAOYSA-N
XLogP11.78
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.00
LogP ≤ 511.78
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 165374905
CID 165374905
CID 165374962
CID 165374962
CID 165375108
CID 165375108
CID 165375055
CID 165375055
CID 165375006
CID 165375006
CID 165375257
CID 165375257
CID 165375167
CID 165375167
CID 165375211
CID 165375211
CID 165375176
CID 165375176
CID 165375106
CID 165375106
CID 165374860
CID 165374860
CID 165375103
CID 165375103

Frequently Asked Questions

What is the IUPAC name of CID 165374944?
The IUPAC name of CID 165374944 (CID 165374944) is not available.
What is the SMILES notation for CID 165374944?
The canonical SMILES for CID 165374944 is C[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2cc(C(C)(C)C)ccc2-c2cccc(-c3ccccc3)c21.[Pt].
What is the InChIKey of CID 165374944?
The InChIKey is BRKKIVYXFNQSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4O.Pt/c1-53(2,3)35-23-26-39-42-18-12-17-38(34-14-6-5-7-15-34)51(42)54(45(39)30-35)43-28-25-37(32-49(43)57-33-56(4)47-21-13-19-44(54)52(47)57)59-36-24-27-41-40-16-8-9-20-46(40)58(48(41)31-36)50-22-10-11-29-55-50;/h5-30H,1-4H3;/q-2;.
What are the key properties of CID 165374944?
CID 165374944 has a molecular weight of 954.00 g/mol, XLogP of 11.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165374944 is sourced from PubChem (CID 165374944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).