[1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum

C46H44N4OPt — CID 176871112

About [1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum

[1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum (PubChem CID 176871112) has the molecular formula C46H44N4OPt and a molecular weight of 863.96 g/mol. Its IUPAC name is [1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum
• PubChem CID: 176871112
• Molecular Formula: C46H44N4OPt
• Molecular Weight: 863.96 g/mol
• Exact Mass: 863.32
• IUPAC Name: [1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum
• SMILES: Cc1cc2c(cc1C)n(-c1ccc(C(C)(C)C)c(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)c1)c(=[Pt])n2-c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C46H44N4O.Pt/c1-30-24-41-42(25-31(30)2)49(29-48(41)33-15-13-14-32(26-33)45(3,4)5)34-19-22-38(46(6,7)8)43(27-34)51-35-20-21-37-36-16-9-10-17-39(36)50(40(37)28-35)44-18-11-12-23-47-44;/h9-28H,1-8H3
• InChIKey: WNDALLQGKNRTLB-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 36.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.96
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum?

The IUPAC name of [1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum (CID 176871112) is [1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum is Cc1cc2c(cc1C)n(-c1ccc(C(C)(C)C)c(Oc3ccc4c5ccccc5n(-c5ccccn5)c4c3)c1)c(=[Pt])n2-c1cccc(C(C)(C)C)c1.

What is the InChIKey of [1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum?

The InChIKey is WNDALLQGKNRTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N4O.Pt/c1-30-24-41-42(25-31(30)2)49(29-48(41)33-15-13-14-32(26-33)45(3,4)5)34-19-22-38(46(6,7)8)43(27-34)51-35-20-21-37-36-16-9-10-17-39(36)50(40(37)28-35)44-18-11-12-23-47-44;/h9-28H,1-8H3;.

What are the key properties of [1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum?

[1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum has a molecular weight of 863.96 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-tert-butylphenyl)-3-[4-tert-butyl-3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-5,6-dimethylbenzimidazol-2-ylidene]platinum is sourced from PubChem (CID 176871112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).