[1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum

C54H40N4OPtS — CID 167378652

About [1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum

[1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum (PubChem CID 167378652) has the molecular formula C54H40N4OPtS and a molecular weight of 988.09 g/mol. Its IUPAC name is [1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
• PubChem CID: 167378652
• Molecular Formula: C54H40N4OPtS
• Molecular Weight: 988.09 g/mol
• Exact Mass: 987.26
• IUPAC Name: [1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
• SMILES: CC(C)(C)c1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)nc2sccc12
• InChI: InChI=1S/C54H40N4OS.Pt/c1-54(2,3)46-34-51(55-53-45(46)30-31-60-53)58-47-25-11-10-22-43(47)44-29-28-40(33-50(44)58)59-39-21-14-20-38(32-39)56-35-57(49-27-13-12-26-48(49)56)52-41(36-16-6-4-7-17-36)23-15-24-42(52)37-18-8-5-9-19-37;/h4-34H,1-3H3
• InChIKey: YZFPFIWKPXZTMW-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 36.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.09
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum (CID 167378652) is [1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum is CC(C)(C)c1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)nc2sccc12.

What is the InChIKey of [1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The InChIKey is YZFPFIWKPXZTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4OS.Pt/c1-54(2,3)46-34-51(55-53-45(46)30-31-60-53)58-47-25-11-10-22-43(47)44-29-28-40(33-50(44)58)59-39-21-14-20-38(32-39)56-35-57(49-27-13-12-26-48(49)56)52-41(36-16-6-4-7-17-36)23-15-24-42(52)37-18-8-5-9-19-37;/h4-34H,1-3H3;.

What are the key properties of [1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

[1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum has a molecular weight of 988.09 g/mol, XLogP of 14.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[9-(4-tert-butylthieno[2,3-b]pyridin-6-yl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 167378652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).