4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum

C66H45N5OPt-2 — CID 154594779

IUPAC4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum
SMILESCC(C)Cc1cccc2c1ccc1c(-c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6c(-n7c8ccccc8c8ccccc87)cccc6-n6c7ccccc7c7ccccc76)c6ccccc65)ccc4)ccc3)nccc12.[Pt]
InChIInChI=1S/C66H45N5O.Pt/c1-43(2)39-44-17-14-26-50-49(44)35-36-56-51(50)37-38-67-65(56)45-18-13-20-47(40-45)72-48-21-15-19-46(41-48)68-42-69(62-32-12-11-31-61(62)68)66-63(70-57-27-7-3-22-52(57)53-23-4-8-28-58(53)70)33-16-34-64(66)71-59-29-9-5-24-54(59)55-25-6-10-30-60(55)71;/h3-38,43H,39H2,1-2H3;/q-2;
InChIKeyNALVQHWZBMARBS-UHFFFAOYSA-N
MW1119.20 g/mol
LogP15.86
Rot. Bonds9

About 4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum

4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum (PubChem CID 154594779) has the molecular formula C66H45N5OPt-2 and a molecular weight of 1119.20 g/mol. Its IUPAC name is 4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum.

Molecular Properties

Compound Name4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum
PubChem CID154594779
Molecular FormulaC66H45N5OPt-2
Molecular Weight1119.20 g/mol
Exact Mass1118.33
IUPAC Name4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum
SMILESCC(C)Cc1cccc2c1ccc1c(-c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6c(-n7c8ccccc8c8ccccc87)cccc6-n6c7ccccc7c7ccccc76)c6ccccc65)ccc4)ccc3)nccc12.[Pt]
InChIInChI=1S/C66H45N5O.Pt/c1-43(2)39-44-17-14-26-50-49(44)35-36-56-51(50)37-38-67-65(56)45-18-13-20-47(40-45)72-48-21-15-19-46(41-48)68-42-69(62-32-12-11-31-61(62)68)66-63(70-57-27-7-3-22-52(57)53-23-4-8-28-58(53)70)33-16-34-64(66)71-59-29-9-5-24-54(59)55-25-6-10-30-60(55)71;/h3-38,43H,39H2,1-2H3;/q-2;
InChIKeyNALVQHWZBMARBS-UHFFFAOYSA-N
XLogP15.86
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.20
LogP ≤ 515.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum?
The IUPAC name of 4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum (CID 154594779) is 4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum.
What is the SMILES notation for 4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum?
The canonical SMILES for 4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum is CC(C)Cc1cccc2c1ccc1c(-c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6c(-n7c8ccccc8c8ccccc87)cccc6-n6c7ccccc7c7ccccc76)c6ccccc65)ccc4)ccc3)nccc12.[Pt].
What is the InChIKey of 4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum?
The InChIKey is NALVQHWZBMARBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45N5O.Pt/c1-43(2)39-44-17-14-26-50-49(44)35-36-56-51(50)37-38-67-65(56)45-18-13-20-47(40-45)72-48-21-15-19-46(41-48)68-42-69(62-32-12-11-31-61(62)68)66-63(70-57-27-7-3-22-52(57)53-23-4-8-28-58(53)70)33-16-34-64(66)71-59-29-9-5-24-54(59)55-25-6-10-30-60(55)71;/h3-38,43H,39H2,1-2H3;/q-2;.
What are the key properties of 4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum?
4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum has a molecular weight of 1119.20 g/mol, XLogP of 15.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[3-[2,6-di(carbazol-9-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-7-(2-methylpropyl)benzo[f]isoquinoline;platinum is sourced from PubChem (CID 154594779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).