CID 165374747

C51H54N5OPt-3 — CID 165374747

IUPAC—
SMILESCN1[CH-]N2c3[c-]c(Oc4[c-]c(-n5nccn5)ccc4)ccc3C3(c4cccc1c42)c1c(cc(C(C)(C)C)cc1C(C)(C)C)-c1cc(C(C)(C)C)cc(C(C)(C)C)c13.[Pt]
InChIInChI=1S/C51H54N5O.Pt/c1-47(2,3)31-24-36-37-25-32(48(4,5)6)27-41(50(10,11)12)45(37)51(44(36)40(26-31)49(7,8)9)38-21-20-35(57-34-17-14-16-33(28-34)56-52-22-23-53-56)29-43(38)55-30-54(13)42-19-15-18-39(51)46(42)55;/h14-27,30H,1-13H3;/q-3;
InChIKeyJOQSDQYBXWIBOP-UHFFFAOYSA-N
MW948.10 g/mol
LogP12.23
Rot. Bonds3

About CID 165374747

CID 165374747 (PubChem CID 165374747) has the molecular formula C51H54N5OPt-3 and a molecular weight of 948.10 g/mol.

Molecular Properties

Compound NameCID 165374747
PubChem CID165374747
Molecular FormulaC51H54N5OPt-3
Molecular Weight948.10 g/mol
Exact Mass947.40
IUPAC Name—
SMILESCN1[CH-]N2c3[c-]c(Oc4[c-]c(-n5nccn5)ccc4)ccc3C3(c4cccc1c42)c1c(cc(C(C)(C)C)cc1C(C)(C)C)-c1cc(C(C)(C)C)cc(C(C)(C)C)c13.[Pt]
InChIInChI=1S/C51H54N5O.Pt/c1-47(2,3)31-24-36-37-25-32(48(4,5)6)27-41(50(10,11)12)45(37)51(44(36)40(26-31)49(7,8)9)38-21-20-35(57-34-17-14-16-33(28-34)56-52-22-23-53-56)29-43(38)55-30-54(13)42-19-15-18-39(51)46(42)55;/h14-27,30H,1-13H3;/q-3;
InChIKeyJOQSDQYBXWIBOP-UHFFFAOYSA-N
XLogP12.23
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.10
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 165375144
CID 165375144
CID 165375073
CID 165375073
CID 165375274
CID 165375274
CID 165374774
CID 165374774
CID 165375161
CID 165375161
CID 165374942
CID 165374942
CID 165374956
CID 165374956
CID 164705387
CID 164705387
CID 165374844
CID 165374844
CID 165374860
CID 165374860
[1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[2',7'-ditert-butyl-10-(4-tert-butyl-2-pyridinyl)-10'-phenylspiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 168796710
1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-4-yl]oxy]benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;platinum
CID 165155014

Frequently Asked Questions

What is the IUPAC name of CID 165374747?
The IUPAC name of CID 165374747 (CID 165374747) is not available.
What is the SMILES notation for CID 165374747?
The canonical SMILES for CID 165374747 is CN1[CH-]N2c3[c-]c(Oc4[c-]c(-n5nccn5)ccc4)ccc3C3(c4cccc1c42)c1c(cc(C(C)(C)C)cc1C(C)(C)C)-c1cc(C(C)(C)C)cc(C(C)(C)C)c13.[Pt].
What is the InChIKey of CID 165374747?
The InChIKey is JOQSDQYBXWIBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N5O.Pt/c1-47(2,3)31-24-36-37-25-32(48(4,5)6)27-41(50(10,11)12)45(37)51(44(36)40(26-31)49(7,8)9)38-21-20-35(57-34-17-14-16-33(28-34)56-52-22-23-53-56)29-43(38)55-30-54(13)42-19-15-18-39(51)46(42)55;/h14-27,30H,1-13H3;/q-3;.
What are the key properties of CID 165374747?
CID 165374747 has a molecular weight of 948.10 g/mol, XLogP of 12.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165374747 is sourced from PubChem (CID 165374747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).