9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum

C70H48N6OPt-2 — CID 153490693

IUPAC9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6cc(-n7c8ccccc8c8ccccc87)cc(-n7c8ccccc8c8ccccc87)c6)c6ccccc65)ccc4)ccc3c3cc(-c4ccccc4)ccc32)c1.[Pt]
InChIInChI=1S/C70H48N6O.Pt/c1-70(2,3)48-36-37-71-69(39-48)76-65-35-32-47(46-18-5-4-6-19-46)38-60(65)59-34-33-54(44-68(59)76)77-53-21-17-20-49(43-53)72-45-73(67-31-16-15-30-66(67)72)50-40-51(74-61-26-11-7-22-55(61)56-23-8-12-27-62(56)74)42-52(41-50)75-63-28-13-9-24-57(63)58-25-10-14-29-64(58)75;/h4-42H,1-3H3;/q-2;
InChIKeyJMKQJPHZVLCNJO-UHFFFAOYSA-N
MW1184.27 g/mol
LogP16.75
Rot. Bonds8

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum (PubChem CID 153490693) has the molecular formula C70H48N6OPt-2 and a molecular weight of 1184.27 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum
PubChem CID153490693
Molecular FormulaC70H48N6OPt-2
Molecular Weight1184.27 g/mol
Exact Mass1183.35
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6cc(-n7c8ccccc8c8ccccc87)cc(-n7c8ccccc8c8ccccc87)c6)c6ccccc65)ccc4)ccc3c3cc(-c4ccccc4)ccc32)c1.[Pt]
InChIInChI=1S/C70H48N6O.Pt/c1-70(2,3)48-36-37-71-69(39-48)76-65-35-32-47(46-18-5-4-6-19-46)38-60(65)59-34-33-54(44-68(59)76)77-53-21-17-20-49(43-53)72-45-73(67-31-16-15-30-66(67)72)50-40-51(74-61-26-11-7-22-55(61)56-23-8-12-27-62(56)74)42-52(41-50)75-63-28-13-9-24-57(63)58-25-10-14-29-64(58)75;/h4-42H,1-3H3;/q-2;
InChIKeyJMKQJPHZVLCNJO-UHFFFAOYSA-N
XLogP16.75
TPSA45.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.27
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum (CID 153490693) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6cc(-n7c8ccccc8c8ccccc87)cc(-n7c8ccccc8c8ccccc87)c6)c6ccccc65)ccc4)ccc3c3cc(-c4ccccc4)ccc32)c1.[Pt].
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum?
The InChIKey is JMKQJPHZVLCNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48N6O.Pt/c1-70(2,3)48-36-37-71-69(39-48)76-65-35-32-47(46-18-5-4-6-19-46)38-60(65)59-34-33-54(44-68(59)76)77-53-21-17-20-49(43-53)72-45-73(67-31-16-15-30-66(67)72)50-40-51(74-61-26-11-7-22-55(61)56-23-8-12-27-62(56)74)42-52(41-50)75-63-28-13-9-24-57(63)58-25-10-14-29-64(58)75;/h4-42H,1-3H3;/q-2;.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum?
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum has a molecular weight of 1184.27 g/mol, XLogP of 16.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,5-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 153490693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).