2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine

C76H49N5 — CID 165151695

About 2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine

2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 165151695) has the molecular formula C76H49N5 and a molecular weight of 1032.26 g/mol. Its IUPAC name is 2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 165151695
• Molecular Formula: C76H49N5
• Molecular Weight: 1032.26 g/mol
• Exact Mass: 1031.40
• IUPAC Name: 2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c3)cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)n2)cc1
• InChI: InChI=1S/C76H49N5/c1-6-21-48(22-7-1)72-77-68(53-28-20-27-51(43-53)52-37-40-59-58-33-18-19-36-66(58)76(67(59)46-52,56-29-12-4-13-30-56)57-31-14-5-15-32-57)47-69(78-72)54-38-41-62-64(44-54)70-60-34-16-17-35-61(60)71(62)65-45-55(39-42-63(65)70)75-80-73(49-23-8-2-9-24-49)79-74(81-75)50-25-10-3-11-26-50/h1-47,70-71H
• InChIKey: WQFNJZVFKGLFSO-UHFFFAOYSA-N
• XLogP: 17.68
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.26
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine (CID 165151695) is 2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)c3)cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)n2)cc1.

What is the InChIKey of 2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is WQFNJZVFKGLFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H49N5/c1-6-21-48(22-7-1)72-77-68(53-28-20-27-51(43-53)52-37-40-59-58-33-18-19-36-66(58)76(67(59)46-52,56-29-12-4-13-30-56)57-31-14-5-15-32-57)47-69(78-72)54-38-41-62-64(44-54)70-60-34-16-17-35-61(60)71(62)65-45-55(39-42-63(65)70)75-80-73(49-23-8-2-9-24-49)79-74(81-75)50-25-10-3-11-26-50/h1-47,70-71H.

What are the key properties of 2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine?

2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1032.26 g/mol, XLogP of 17.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[6-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 165151695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).