2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine

C117H72N6 — CID 158384706

About 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine

2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine (PubChem CID 158384706) has the molecular formula C117H72N6 and a molecular weight of 1561.90 g/mol. Its IUPAC name is 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
• PubChem CID: 158384706
• Molecular Formula: C117H72N6
• Molecular Weight: 1561.90 g/mol
• Exact Mass: 1560.58
• IUPAC Name: 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cc7c8ccccc8c8ccccc8c7c7ccccc67)cc5)n4)cc3)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
• InChI: InChI=1S/C62H37N3.C55H35N3/c1-2-16-39(17-3-1)59-63-60(40-32-30-38(31-33-40)51-37-53-44-20-5-4-18-42(44)43-19-6-8-25-49(43)58(53)50-26-9-7-21-45(50)51)65-61(64-59)41-34-35-57-52(36-41)48-24-12-15-29-56(48)62(57)54-27-13-10-22-46(54)47-23-11-14-28-55(47)62;1-3-13-36(14-4-1)37-23-25-38(26-24-37)39-27-31-42(32-28-39)54-56-53(41-15-5-2-6-16-41)57-55(58-54)43-33-29-40(30-34-43)50-35-51-46-19-8-7-17-44(46)45-18-9-11-21-48(45)52(51)49-22-12-10-20-47(49)50/h1-37H;1-35H
• InChIKey: GWFMWXOBZBZSHZ-UHFFFAOYSA-N
• XLogP: 29.98
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1561.90
LogP ≤ 5	29.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine?

The IUPAC name of 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine (CID 158384706) is 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine.

What is the SMILES notation for 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine?

The canonical SMILES for 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine is c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cc7c8ccccc8c8ccccc8c7c7ccccc67)cc5)n4)cc3)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.

What is the InChIKey of 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine?

The InChIKey is GWFMWXOBZBZSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N3.C55H35N3/c1-2-16-39(17-3-1)59-63-60(40-32-30-38(31-33-40)51-37-53-44-20-5-4-18-42(44)43-19-6-8-25-49(43)58(53)50-26-9-7-21-45(50)51)65-61(64-59)41-34-35-57-52(36-41)48-24-12-15-29-56(48)62(57)54-27-13-10-22-46(54)47-23-11-14-28-55(47)62;1-3-13-36(14-4-1)37-23-25-38(26-24-37)39-27-31-42(32-28-39)54-56-53(41-15-5-2-6-16-41)57-55(58-54)43-33-29-40(30-34-43)50-35-51-46-19-8-7-17-44(46)45-18-9-11-21-48(45)52(51)49-22-12-10-20-47(49)50/h1-37H;1-35H.

What are the key properties of 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine?

2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine has a molecular weight of 1561.90 g/mol, XLogP of 29.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine is sourced from PubChem (CID 158384706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).