2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine

C63H42N4S — CID 171761031

About 2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine

2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine (PubChem CID 171761031) has the molecular formula C63H42N4S and a molecular weight of 887.12 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
• PubChem CID: 171761031
• Molecular Formula: C63H42N4S
• Molecular Weight: 887.12 g/mol
• Exact Mass: 886.31
• IUPAC Name: 2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)nc(-c4ccc(-c5cccc6c5sc5c(-c7ccc(-c8cccnc8)cc7)cccc56)cc4)n3)cc21
• InChI: InChI=1S/C63H42N4S/c1-63(2)56-18-6-5-13-52(56)53-34-33-48(37-57(53)63)62-66-60(44-28-21-40(22-29-44)47-32-23-39-10-3-4-11-46(39)36-47)65-61(67-62)45-30-26-43(27-31-45)51-15-8-17-55-54-16-7-14-50(58(54)68-59(51)55)42-24-19-41(20-25-42)49-12-9-35-64-38-49/h3-38H,1-2H3
• InChIKey: WEGMXYMCLUVVMA-UHFFFAOYSA-N
• XLogP: 16.76
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.12
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine (CID 171761031) is 2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)nc(-c4ccc(-c5cccc6c5sc5c(-c7ccc(-c8cccnc8)cc7)cccc56)cc4)n3)cc21.

What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine?

The InChIKey is WEGMXYMCLUVVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N4S/c1-63(2)56-18-6-5-13-52(56)53-34-33-48(37-57(53)63)62-66-60(44-28-21-40(22-29-44)47-32-23-39-10-3-4-11-46(39)36-47)65-61(67-62)45-30-26-43(27-31-45)51-15-8-17-55-54-16-7-14-50(58(54)68-59(51)55)42-24-19-41(20-25-42)49-12-9-35-64-38-49/h3-38H,1-2H3.

What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine?

2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine has a molecular weight of 887.12 g/mol, XLogP of 16.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 171761031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).