1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline

C61H38N4OS — CID 163647359

About 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline

1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (PubChem CID 163647359) has the molecular formula C61H38N4OS and a molecular weight of 875.07 g/mol. Its IUPAC name is 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
• PubChem CID: 163647359
• Molecular Formula: C61H38N4OS
• Molecular Weight: 875.07 g/mol
• Exact Mass: 874.28
• IUPAC Name: 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc(-c5nccc6ccccc56)c4)nc(-c4cc(-c5ccc6sc7c8ccccc8ccc7c6c5)c5c(c4)oc4ccccc45)n3)cc21
• InChI: InChI=1S/C61H38N4OS/c1-61(2)50-20-9-7-18-44(50)45-25-23-40(33-51(45)61)59-63-58(39-15-11-14-38(30-39)56-42-16-5-3-13-36(42)28-29-62-56)64-60(65-59)41-32-48(55-47-19-8-10-21-52(47)66-53(55)34-41)37-24-27-54-49(31-37)46-26-22-35-12-4-6-17-43(35)57(46)67-54/h3-34H,1-2H3
• InChIKey: OVYCSXBEHGOUJJ-UHFFFAOYSA-N
• XLogP: 16.48
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.07
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?

The IUPAC name of 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline (CID 163647359) is 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline.

What is the SMILES notation for 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?

The canonical SMILES for 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc(-c5nccc6ccccc56)c4)nc(-c4cc(-c5ccc6sc7c8ccccc8ccc7c6c5)c5c(c4)oc4ccccc45)n3)cc21.

What is the InChIKey of 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?

The InChIKey is OVYCSXBEHGOUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N4OS/c1-61(2)50-20-9-7-18-44(50)45-25-23-40(33-51(45)61)59-63-58(39-15-11-14-38(30-39)56-42-16-5-3-13-36(42)28-29-62-56)64-60(65-59)41-32-48(55-47-19-8-10-21-52(47)66-53(55)34-41)37-24-27-54-49(31-37)46-26-22-35-12-4-6-17-43(35)57(46)67-54/h3-34H,1-2H3.

What are the key properties of 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline?

1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline has a molecular weight of 875.07 g/mol, XLogP of 16.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(1-naphtho[1,2-b][1]benzothiol-8-yldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 163647359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).