2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine

C110H66N8 — CID 129293110

About 2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine

2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine (PubChem CID 129293110) has the molecular formula C110H66N8 and a molecular weight of 1499.79 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine
• PubChem CID: 129293110
• Molecular Formula: C110H66N8
• Molecular Weight: 1499.79 g/mol
• Exact Mass: 1498.54
• IUPAC Name: 2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cc(-c4cccnc4)cc(-c4cc5c6ccc(-c7cc(-c8nc(-c9cc(-c%10cccnc%10)cc(-c%10cc%11c%12ccccc%12c%12ccccc%12c%11c%11ccccc%10%11)c9)nc(-c9cccc%10ccccc9%10)n8)c8ccccc8c7)cc6c6ccccc6c5c5ccccc45)c3)nc(-c3ccccc3-c3ccccc3)n2)cc1
• InChI: InChI=1S/C110H66N8/c1-3-26-67(27-4-1)81-36-11-22-48-95(81)108-114-105(69-29-5-2-6-30-69)113-106(115-108)79-57-74(72-33-24-52-111-65-72)55-77(59-79)98-64-101-90-51-50-70(61-99(90)89-43-17-21-47-94(89)104(101)93-46-20-16-42-88(93)98)76-54-71-31-8-10-37-83(71)102(62-76)110-117-107(116-109(118-110)96-49-23-32-68-28-7-9-35-82(68)96)80-58-75(73-34-25-53-112-66-73)56-78(60-80)97-63-100-86-40-13-12-38-84(86)85-39-14-18-44-91(85)103(100)92-45-19-15-41-87(92)97/h1-66H
• InChIKey: HUKNKJJQKIVXBW-UHFFFAOYSA-N
• XLogP: 28.38
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1499.79
LogP ≤ 5	28.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine?

The IUPAC name of 2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine (CID 129293110) is 2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine is c1ccc(-c2nc(-c3cc(-c4cccnc4)cc(-c4cc5c6ccc(-c7cc(-c8nc(-c9cc(-c%10cccnc%10)cc(-c%10cc%11c%12ccccc%12c%12ccccc%12c%11c%11ccccc%10%11)c9)nc(-c9cccc%10ccccc9%10)n8)c8ccccc8c7)cc6c6ccccc6c5c5ccccc45)c3)nc(-c3ccccc3-c3ccccc3)n2)cc1.

What is the InChIKey of 2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine?

The InChIKey is HUKNKJJQKIVXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H66N8/c1-3-26-67(27-4-1)81-36-11-22-48-95(81)108-114-105(69-29-5-2-6-30-69)113-106(115-108)79-57-74(72-33-24-52-111-65-72)55-77(59-79)98-64-101-90-51-50-70(61-99(90)89-43-17-21-47-94(89)104(101)93-46-20-16-42-88(93)98)76-54-71-31-8-10-37-83(71)102(62-76)110-117-107(116-109(118-110)96-49-23-32-68-28-7-9-35-82(68)96)80-58-75(73-34-25-53-112-66-73)56-78(60-80)97-63-100-86-40-13-12-38-84(86)85-39-14-18-44-91(85)103(100)92-45-19-15-41-87(92)97/h1-66H.

What are the key properties of 2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine?

2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine has a molecular weight of 1499.79 g/mol, XLogP of 28.38, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yl-4-[3-(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)-5-pyridin-3-ylphenyl]-6-[3-[21-[3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]-5-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]naphthalen-1-yl]-1,3,5-triazine is sourced from PubChem (CID 129293110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).