CID 167345577

C52H36N4OPtSi-2 — CID 167345577

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)[Si]c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3c(-c4ccccc4)cc(-c4ccccc4)cc32)c1.[Pt]
InChIInChI=1S/C52H36N4OSi.Pt/c1-52(2,3)37-26-27-53-49(30-37)56-44-31-39(22-24-41(44)50-42(35-16-9-5-10-17-35)28-36(29-46(50)56)34-14-7-4-8-15-34)57-40-23-25-47-45(32-40)55-33-54(38-18-11-6-12-19-38)43-20-13-21-48(58-47)51(43)55;/h4-30H,1-3H3;/q-2;
InChIKeyONTKQSUYZXFLQL-UHFFFAOYSA-N
MW956.05 g/mol
LogP10.19
Rot. Bonds6

About CID 167345577

CID 167345577 (PubChem CID 167345577) has the molecular formula C52H36N4OPtSi-2 and a molecular weight of 956.05 g/mol.

Molecular Properties

Compound NameCID 167345577
PubChem CID167345577
Molecular FormulaC52H36N4OPtSi-2
Molecular Weight956.05 g/mol
Exact Mass955.23
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)[Si]c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3c(-c4ccccc4)cc(-c4ccccc4)cc32)c1.[Pt]
InChIInChI=1S/C52H36N4OSi.Pt/c1-52(2,3)37-26-27-53-49(30-37)56-44-31-39(22-24-41(44)50-42(35-16-9-5-10-17-35)28-36(29-46(50)56)34-14-7-4-8-15-34)57-40-23-25-47-45(32-40)55-33-54(38-18-11-6-12-19-38)43-20-13-21-48(58-47)51(43)55;/h4-30H,1-3H3;/q-2;
InChIKeyONTKQSUYZXFLQL-UHFFFAOYSA-N
XLogP10.19
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.05
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 155616496
CID 155616496
7-(2-tert-butylphenyl)-9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 167345528
9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-7-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-1H-carbazol-1-ide;platinum
CID 171765856
2-[[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155657262
CID 164729192
CID 164729192
CID 164729178
CID 164729178
2-[[2-[6-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenyl-1H-carbazol-1-ide;platinum
CID 171765562
2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 154594888
CID 164778969
CID 164778969
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 170517399
CID 164734295
CID 164734295
2-[[2-[6-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171765721

Frequently Asked Questions

What is the IUPAC name of CID 167345577?
The IUPAC name of CID 167345577 (CID 167345577) is not available.
What is the SMILES notation for CID 167345577?
The canonical SMILES for CID 167345577 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)[Si]c4cccc6c4n-5[c-][n+]6-c4ccccc4)ccc3c3c(-c4ccccc4)cc(-c4ccccc4)cc32)c1.[Pt].
What is the InChIKey of CID 167345577?
The InChIKey is ONTKQSUYZXFLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4OSi.Pt/c1-52(2,3)37-26-27-53-49(30-37)56-44-31-39(22-24-41(44)50-42(35-16-9-5-10-17-35)28-36(29-46(50)56)34-14-7-4-8-15-34)57-40-23-25-47-45(32-40)55-33-54(38-18-11-6-12-19-38)43-20-13-21-48(58-47)51(43)55;/h4-30H,1-3H3;/q-2;.
What are the key properties of CID 167345577?
CID 167345577 has a molecular weight of 956.05 g/mol, XLogP of 10.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167345577 is sourced from PubChem (CID 167345577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).