2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine

C74H44N6 — CID 137392729

About 2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine

2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 137392729) has the molecular formula C74H44N6 and a molecular weight of 1017.21 g/mol. Its IUPAC name is 2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 137392729
• Molecular Formula: C74H44N6
• Molecular Weight: 1017.21 g/mol
• Exact Mass: 1016.36
• IUPAC Name: 2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5c6ccccc6c6ccc(-c7cc8c9ccccc9c9ccc(-c%10nc(-c%11ccccc%11)nc(-c%11ccccc%11)n%10)cc9c8c8ccccc78)cc6c45)c3)n2)cc1
• InChI: InChI=1S/C74H44N6/c1-5-19-45(20-6-1)69-75-70(46-21-7-2-8-22-46)78-73(77-69)51-35-37-53-49(41-51)34-40-62-56-29-15-13-27-54(56)59-38-33-50(42-64(59)67(53)62)63-44-66-57-30-16-14-28-55(57)60-39-36-52(43-65(60)68(66)61-32-18-17-31-58(61)63)74-79-71(47-23-9-3-10-24-47)76-72(80-74)48-25-11-4-12-26-48/h1-44H
• InChIKey: VSIFWZGRGAFZNQ-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.21
LogP ≤ 5	18.95
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-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine (CID 137392729) is 2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5c6ccccc6c6ccc(-c7cc8c9ccccc9c9ccc(-c%10nc(-c%11ccccc%11)nc(-c%11ccccc%11)n%10)cc9c8c8ccccc78)cc6c45)c3)n2)cc1.

What is the InChIKey of 2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is VSIFWZGRGAFZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H44N6/c1-5-19-45(20-6-1)69-75-70(46-21-7-2-8-22-46)78-73(77-69)51-35-37-53-49(41-51)34-40-62-56-29-15-13-27-54(56)59-38-33-50(42-64(59)67(53)62)63-44-66-57-30-16-14-28-55(57)60-39-36-52(43-65(60)68(66)61-32-18-17-31-58(61)63)74-79-71(47-23-9-3-10-24-47)76-72(80-74)48-25-11-4-12-26-48/h1-44H.

What are the key properties of 2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine?

2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 1017.21 g/mol, XLogP of 18.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-18-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 137392729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).