[1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum

C65H50N4O3Pt — CID 171056765

About [1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum

[1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum (PubChem CID 171056765) has the molecular formula C65H50N4O3Pt and a molecular weight of 1145.31 g/mol. Its IUPAC name is [1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum
• PubChem CID: 171056765
• Molecular Formula: C65H50N4O3Pt
• Molecular Weight: 1145.31 g/mol
• Exact Mass: 1144.45
• IUPAC Name: [1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2ccc(Oc4cccc(-n5c(=[Pt])n(-c6c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cc7c(c6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])CC(=O)C6CC(=O)CC76)c6ccccc65)c4)cc2n3-c2cc(C(C)(C)C)ccn2)c([2H])c1[2H]
• InChI: InChI=1S/C65H50N4O3.Pt/c1-65(2,3)45-30-31-66-62(33-45)69-57-29-26-44(41-16-7-4-8-17-41)32-54(57)50-28-27-49(37-60(50)69)72-48-23-15-22-46(34-48)67-40-68(59-25-14-13-24-58(59)67)64-51(42-18-9-5-10-19-42)38-53-52-35-47(70)36-55(52)61(71)39-56(53)63(64)43-20-11-6-12-21-43;/h4-34,37-38,52,55H,35-36,39H2,1-3H3;/i4D,5D,6D,7D,8D,9D,10D,11D,12D,16D,17D,18D,19D,20D,21D
• InChIKey: ZQRBDHUCORSANL-KJQJWCDISA-N
• XLogP: 15.27
• TPSA: 71.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.31
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum (CID 171056765) is [1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2ccc(Oc4cccc(-n5c(=[Pt])n(-c6c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cc7c(c6-c6c([2H])c([2H])c([2H])c([2H])c6[2H])CC(=O)C6CC(=O)CC76)c6ccccc65)c4)cc2n3-c2cc(C(C)(C)C)ccn2)c([2H])c1[2H].

What is the InChIKey of [1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum?

The InChIKey is ZQRBDHUCORSANL-KJQJWCDISA-N. The full InChI is InChI=1S/C65H50N4O3.Pt/c1-65(2,3)45-30-31-66-62(33-45)69-57-29-26-44(41-16-7-4-8-17-41)32-54(57)50-28-27-49(37-60(50)69)72-48-23-15-22-46(34-48)67-40-68(59-25-14-13-24-58(59)67)64-51(42-18-9-5-10-19-42)38-53-52-35-47(70)36-55(52)61(71)39-56(53)63(64)43-20-11-6-12-21-43;/h4-34,37-38,52,55H,35-36,39H2,1-3H3;/i4D,5D,6D,7D,8D,9D,10D,11D,12D,16D,17D,18D,19D,20D,21D;.

What are the key properties of [1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum?

[1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum has a molecular weight of 1145.31 g/mol, XLogP of 15.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-2-yl]oxyphenyl]-3-[2,4-dioxo-6,8-bis(2,3,4,5,6-pentadeuteriophenyl)-3,3a,5,9b-tetrahydro-1H-cyclopenta[a]naphthalen-7-yl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 171056765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).