CID 171596106

C55H41N5OPt-2 — CID 171596106

IUPAC—
SMILES[2H]C([2H])([2H])c1ccc(-n2c(=[Pt])n(C([2H])([2H])[2H])c3ccccc32)[c-]c1Oc1[c-]c2c(cc1)c1cc3c4cccc5c6ccccc6n(c3cc1n2-c1cc(C([2H])([2H])[2H])c(-c2ccc(C(C)(C)C)cc2)cn1)c54
InChIInChI=1S/C55H41N5O.Pt/c1-33-18-23-37(58-32-57(6)47-16-9-10-17-48(47)58)27-52(33)61-38-24-25-40-43-29-44-42-14-11-13-41-39-12-7-8-15-46(39)60(54(41)42)51(44)30-50(43)59(49(40)28-38)53-26-34(2)45(31-56-53)35-19-21-36(22-20-35)55(3,4)5;/h7-26,29-31H,1-6H3;/q-2;/i1D3,2D3,6D3;
InChIKeyUQDJUVJSQKZQIE-FKTRFDRJSA-N
MW992.10 g/mol
LogP13.66
Rot. Bonds8

About CID 171596106

CID 171596106 (PubChem CID 171596106) has the molecular formula C55H41N5OPt-2 and a molecular weight of 992.10 g/mol.

Molecular Properties

Compound NameCID 171596106
PubChem CID171596106
Molecular FormulaC55H41N5OPt-2
Molecular Weight992.10 g/mol
Exact Mass991.35
IUPAC Name—
SMILES[2H]C([2H])([2H])c1ccc(-n2c(=[Pt])n(C([2H])([2H])[2H])c3ccccc32)[c-]c1Oc1[c-]c2c(cc1)c1cc3c4cccc5c6ccccc6n(c3cc1n2-c1cc(C([2H])([2H])[2H])c(-c2ccc(C(C)(C)C)cc2)cn1)c54
InChIInChI=1S/C55H41N5O.Pt/c1-33-18-23-37(58-32-57(6)47-16-9-10-17-48(47)58)27-52(33)61-38-24-25-40-43-29-44-42-14-11-13-41-39-12-7-8-15-46(39)60(54(41)42)51(44)30-50(43)59(49(40)28-38)53-26-34(2)45(31-56-53)35-19-21-36(22-20-35)55(3,4)5;/h7-26,29-31H,1-6H3;/q-2;/i1D3,2D3,6D3;
InChIKeyUQDJUVJSQKZQIE-FKTRFDRJSA-N
XLogP13.66
TPSA41.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.10
LogP ≤ 513.66
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

[1-[3-[[11-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-11,15-diazaheptacyclo[13.10.1.02,14.04,12.05,10.016,21.022,26]hexacosa-1(25),2,4(12),5(10),6,8,13,16,18,20,22(26),23-dodecaen-8-yl]oxy]-4-(trideuteriomethyl)phenyl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum
CID 171596107
CID 171595889
CID 171595889
CID 171596058
CID 171596058
[1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[4H-indeno[2,1-b]carbazol-4-ide-7,9'-thioxanthene]-3-yl]oxybenzene-2-id-1-yl]-3-(trideuteriomethyl)benzimidazol-2-ylidene]platinum
CID 177099223
CID 171596018
CID 171596018
CID 171595864
CID 171595864
CID 171596111
CID 171596111
CID 177105401
CID 177105401
[1-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 171056837
[1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-5-yl]-3-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 171056911
CID 171595917
CID 171595917
[1-[3-[[9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(1,3-diphenyl-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl)benzimidazol-2-ylidene]platinum
CID 171056859

Frequently Asked Questions

What is the IUPAC name of CID 171596106?
The IUPAC name of CID 171596106 (CID 171596106) is not available.
What is the SMILES notation for CID 171596106?
The canonical SMILES for CID 171596106 is [2H]C([2H])([2H])c1ccc(-n2c(=[Pt])n(C([2H])([2H])[2H])c3ccccc32)[c-]c1Oc1[c-]c2c(cc1)c1cc3c4cccc5c6ccccc6n(c3cc1n2-c1cc(C([2H])([2H])[2H])c(-c2ccc(C(C)(C)C)cc2)cn1)c54.
What is the InChIKey of CID 171596106?
The InChIKey is UQDJUVJSQKZQIE-FKTRFDRJSA-N. The full InChI is InChI=1S/C55H41N5O.Pt/c1-33-18-23-37(58-32-57(6)47-16-9-10-17-48(47)58)27-52(33)61-38-24-25-40-43-29-44-42-14-11-13-41-39-12-7-8-15-46(39)60(54(41)42)51(44)30-50(43)59(49(40)28-38)53-26-34(2)45(31-56-53)35-19-21-36(22-20-35)55(3,4)5;/h7-26,29-31H,1-6H3;/q-2;/i1D3,2D3,6D3;.
What are the key properties of CID 171596106?
CID 171596106 has a molecular weight of 992.10 g/mol, XLogP of 13.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171596106 is sourced from PubChem (CID 171596106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).