CID 171596058

C58H47N5OPt-2 — CID 171596058

IUPAC—
SMILES[2H]C([2H])([2H])c1ccc(-n2c(=[Pt])n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc32)[c-]c1Oc1[c-]c2c(cc1)c1cc3c4cccc5c6ccccc6n(c3cc1n2-c1cc(C)ccn1)c54
InChIInChI=1S/C58H47N5O.Pt/c1-35-24-25-59-55(26-35)62-51-31-41(22-23-43(51)46-32-47-45-16-13-15-44-42-14-9-10-17-48(42)63(56(44)45)53(47)33-52(46)62)64-54-30-39(21-20-36(54)2)60-34-61(50-19-12-11-18-49(50)60)40-28-37(57(3,4)5)27-38(29-40)58(6,7)8;/h9-29,32-33H,1-8H3;/q-2;/i2D3;
InChIKeyAQDQKFVMDKMSRK-MUTAZJQDSA-N
MW1028.14 g/mol
LogP14.75
Rot. Bonds6

About CID 171596058

CID 171596058 (PubChem CID 171596058) has the molecular formula C58H47N5OPt-2 and a molecular weight of 1028.14 g/mol.

Molecular Properties

Compound NameCID 171596058
PubChem CID171596058
Molecular FormulaC58H47N5OPt-2
Molecular Weight1028.14 g/mol
Exact Mass1027.36
IUPAC Name—
SMILES[2H]C([2H])([2H])c1ccc(-n2c(=[Pt])n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc32)[c-]c1Oc1[c-]c2c(cc1)c1cc3c4cccc5c6ccccc6n(c3cc1n2-c1cc(C)ccn1)c54
InChIInChI=1S/C58H47N5O.Pt/c1-35-24-25-59-55(26-35)62-51-31-41(22-23-43(51)46-32-47-45-16-13-15-44-42-14-9-10-17-48(42)63(56(44)45)53(47)33-52(46)62)64-54-30-39(21-20-36(54)2)60-34-61(50-19-12-11-18-49(50)60)40-28-37(57(3,4)5)27-38(29-40)58(6,7)8;/h9-29,32-33H,1-8H3;/q-2;/i2D3;
InChIKeyAQDQKFVMDKMSRK-MUTAZJQDSA-N
XLogP14.75
TPSA41.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.14
LogP ≤ 514.75
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

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CID 171596106
CID 171596106
CID 171596018
CID 171596018
CID 171595915
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CID 171595982
CID 171595982
[1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(11-pyridin-2-yl-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]benzimidazol-2-ylidene]platinum
CID 171595890
[1-(3-tert-butylphenyl)-3-[3-[[9-(4-tert-butyl-2-pyridinyl)-3-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 168799894
2-[3-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
CID 153448153
2-[[5-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171765594

Frequently Asked Questions

What is the IUPAC name of CID 171596058?
The IUPAC name of CID 171596058 (CID 171596058) is not available.
What is the SMILES notation for CID 171596058?
The canonical SMILES for CID 171596058 is [2H]C([2H])([2H])c1ccc(-n2c(=[Pt])n(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccccc32)[c-]c1Oc1[c-]c2c(cc1)c1cc3c4cccc5c6ccccc6n(c3cc1n2-c1cc(C)ccn1)c54.
What is the InChIKey of CID 171596058?
The InChIKey is AQDQKFVMDKMSRK-MUTAZJQDSA-N. The full InChI is InChI=1S/C58H47N5O.Pt/c1-35-24-25-59-55(26-35)62-51-31-41(22-23-43(51)46-32-47-45-16-13-15-44-42-14-9-10-17-48(42)63(56(44)45)53(47)33-52(46)62)64-54-30-39(21-20-36(54)2)60-34-61(50-19-12-11-18-49(50)60)40-28-37(57(3,4)5)27-38(29-40)58(6,7)8;/h9-29,32-33H,1-8H3;/q-2;/i2D3;.
What are the key properties of CID 171596058?
CID 171596058 has a molecular weight of 1028.14 g/mol, XLogP of 14.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171596058 is sourced from PubChem (CID 171596058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).