7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole

C60H40N4S — CID 162780764

About 7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole

7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole (PubChem CID 162780764) has the molecular formula C60H40N4S and a molecular weight of 854.11 g/mol. Its IUPAC name is 7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole
• PubChem CID: 162780764
• Molecular Formula: C60H40N4S
• Molecular Weight: 854.11 g/mol
• Exact Mass: 853.33
• IUPAC Name: 7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc6c(cc54)C(C)(C)c4ccccc4-6)cc4c3sc3c(-c5cccc(-c6ccccc6)c5)cccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C60H40N4S/c1-60(2)51-30-14-12-26-44(51)47-35-48-45-27-13-15-31-53(45)64(54(48)36-52(47)60)42-33-49-46-29-17-28-43(41-25-16-24-40(32-41)37-18-6-3-7-19-37)55(46)65-56(49)50(34-42)59-62-57(38-20-8-4-9-21-38)61-58(63-59)39-22-10-5-11-23-39/h3-36H,1-2H3/i4D,8D,9D,20D,21D
• InChIKey: PYTSZPLLLZZGFE-DMFCDVEUSA-N
• XLogP: 15.98
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.11
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole?

The IUPAC name of 7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole (CID 162780764) is 7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole.

What is the SMILES notation for 7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole?

The canonical SMILES for 7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc6c(cc54)C(C)(C)c4ccccc4-6)cc4c3sc3c(-c5cccc(-c6ccccc6)c5)cccc34)n2)c([2H])c1[2H].

What is the InChIKey of 7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole?

The InChIKey is PYTSZPLLLZZGFE-DMFCDVEUSA-N. The full InChI is InChI=1S/C60H40N4S/c1-60(2)51-30-14-12-26-44(51)47-35-48-45-27-13-15-31-53(45)64(54(48)36-52(47)60)42-33-49-46-29-17-28-43(41-25-16-24-40(32-41)37-18-6-3-7-19-37)55(46)65-56(49)50(34-42)59-62-57(38-20-8-4-9-21-38)61-58(63-59)39-22-10-5-11-23-39/h3-36H,1-2H3/i4D,8D,9D,20D,21D.

What are the key properties of 7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole?

7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole has a molecular weight of 854.11 g/mol, XLogP of 15.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole is sourced from PubChem (CID 162780764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).