2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine

C76H47N5 — CID 165150730

About 2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine

2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine (PubChem CID 165150730) has the molecular formula C76H47N5 and a molecular weight of 1030.25 g/mol. Its IUPAC name is 2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine
• PubChem CID: 165150730
• Molecular Formula: C76H47N5
• Molecular Weight: 1030.25 g/mol
• Exact Mass: 1029.38
• IUPAC Name: 2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)c3)cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)n2)cc1
• InChI: InChI=1S/C76H47N5/c1-4-19-46(20-5-1)72-77-68(51-26-18-25-49(41-51)50-37-40-67-61(42-50)56-29-14-17-34-66(56)76(67)64-32-15-12-27-54(64)55-28-13-16-33-65(55)76)45-69(78-72)52-35-38-59-62(43-52)70-57-30-10-11-31-58(57)71(59)63-44-53(36-39-60(63)70)75-80-73(47-21-6-2-7-22-47)79-74(81-75)48-23-8-3-9-24-48/h1-45,70-71H
• InChIKey: OKSGERXPOBSFGO-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.25
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine (CID 165150730) is 2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)c3)cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine?

The InChIKey is OKSGERXPOBSFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H47N5/c1-4-19-46(20-5-1)72-77-68(51-26-18-25-49(41-51)50-37-40-67-61(42-50)56-29-14-17-34-66(56)76(67)64-32-15-12-27-54(64)55-28-13-16-33-65(55)76)45-69(78-72)52-35-38-59-62(43-52)70-57-30-10-11-31-58(57)71(59)63-44-53(36-39-60(63)70)75-80-73(47-21-6-2-7-22-47)79-74(81-75)48-23-8-3-9-24-48/h1-45,70-71H.

What are the key properties of 2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine?

2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine has a molecular weight of 1030.25 g/mol, XLogP of 17.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[11-[2-phenyl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]pyrimidin-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]-1,3,5-triazine is sourced from PubChem (CID 165150730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).