CID 165375176

C46H24N6O2Pt-2 — CID 165375176

IUPAC—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2c(C#N)cccc2Oc2cccc(C#N)c21.[Pt]
InChIInChI=1S/C46H24N6O2.Pt/c1-50-27-51-39-24-31(53-30-18-20-33-32-11-2-3-13-36(32)52(38(33)23-30)42-17-4-5-22-49-42)19-21-34(39)46(35-12-8-14-37(50)45(35)51)43-28(25-47)9-6-15-40(43)54-41-16-7-10-29(26-48)44(41)46;/h2-22H,1H3;/q-2;
InChIKeyATEBXJPODQDAAY-UHFFFAOYSA-N
MW887.82 g/mol
LogP8.68
Rot. Bonds3

About CID 165375176

CID 165375176 (PubChem CID 165375176) has the molecular formula C46H24N6O2Pt-2 and a molecular weight of 887.82 g/mol.

Molecular Properties

Compound NameCID 165375176
PubChem CID165375176
Molecular FormulaC46H24N6O2Pt-2
Molecular Weight887.82 g/mol
Exact Mass887.16
IUPAC Name—
SMILESC[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2c(C#N)cccc2Oc2cccc(C#N)c21.[Pt]
InChIInChI=1S/C46H24N6O2.Pt/c1-50-27-51-39-24-31(53-30-18-20-33-32-11-2-3-13-36(32)52(38(33)23-30)42-17-4-5-22-49-42)19-21-34(39)46(35-12-8-14-37(50)45(35)51)43-28(25-47)9-6-15-40(43)54-41-16-7-10-29(26-48)44(41)46;/h2-22H,1H3;/q-2;
InChIKeyATEBXJPODQDAAY-UHFFFAOYSA-N
XLogP8.68
TPSA92.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.82
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 165375106
CID 165375106
CID 165375108
CID 165375108
CID 165374962
CID 165374962
CID 165375055
CID 165375055
CID 165374944
CID 165374944
CID 165375211
CID 165375211
CID 165374905
CID 165374905
CID 165375006
CID 165375006
CID 165375167
CID 165375167
CID 165375257
CID 165375257
CID 165374860
CID 165374860
4-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-3-ide-1-carbonitrile;platinum
CID 162465198

Frequently Asked Questions

What is the IUPAC name of CID 165375176?
The IUPAC name of CID 165375176 (CID 165375176) is not available.
What is the SMILES notation for CID 165375176?
The canonical SMILES for CID 165375176 is C[n+]1[c-]n2c3c(cccc31)C1(c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3-2)c2c(C#N)cccc2Oc2cccc(C#N)c21.[Pt].
What is the InChIKey of CID 165375176?
The InChIKey is ATEBXJPODQDAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N6O2.Pt/c1-50-27-51-39-24-31(53-30-18-20-33-32-11-2-3-13-36(32)52(38(33)23-30)42-17-4-5-22-49-42)19-21-34(39)46(35-12-8-14-37(50)45(35)51)43-28(25-47)9-6-15-40(43)54-41-16-7-10-29(26-48)44(41)46;/h2-22H,1H3;/q-2;.
What are the key properties of CID 165375176?
CID 165375176 has a molecular weight of 887.82 g/mol, XLogP of 8.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165375176 is sourced from PubChem (CID 165375176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).