2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine

C46H31N3O — CID 164936930

About 2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine

2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 164936930) has the molecular formula C46H31N3O and a molecular weight of 641.77 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 164936930
• Molecular Formula: C46H31N3O
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.25
• IUPAC Name: 2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)cc4)n3)ccc21
• InChI: InChI=1S/C46H31N3O/c1-46(2)38-16-7-6-14-34(38)36-27-33(22-24-39(36)46)45-48-43(30-10-4-3-5-11-30)47-44(49-45)31-20-18-28(19-21-31)32-23-25-40-37(26-32)35-15-8-12-29-13-9-17-41(50-40)42(29)35/h3-27H,1-2H3
• InChIKey: QYALAORDIVKUTA-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 164936930) is 2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)cc4)n3)ccc21.

What is the InChIKey of 2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is QYALAORDIVKUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3O/c1-46(2)38-16-7-6-14-34(38)36-27-33(22-24-39(36)46)45-48-43(30-10-4-3-5-11-30)47-44(49-45)31-20-18-28(19-21-31)32-23-25-40-37(26-32)35-15-8-12-29-13-9-17-41(50-40)42(29)35/h3-27H,1-2H3.

What are the key properties of 2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine?

2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 641.77 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-3-yl)-4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 164936930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).