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

C62H37N3 — CID 137393157

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

2-[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)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine (PubChem CID 137393157) has the molecular formula C62H37N3 and a molecular weight of 824.00 g/mol. Its IUPAC name is 2-[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)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[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)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
• PubChem CID: 137393157
• Molecular Formula: C62H37N3
• Molecular Weight: 824.00 g/mol
• Exact Mass: 823.30
• IUPAC Name: 2-[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)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)c3)nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
• InChI: InChI=1S/C62H37N3/c1-2-17-38(18-3-1)59-63-60(40-20-16-19-39(35-40)51-37-53-44-23-5-4-21-42(44)43-22-6-8-28-49(43)58(53)50-29-9-7-24-45(50)51)65-61(64-59)41-33-34-57-52(36-41)48-27-12-15-32-56(48)62(57)54-30-13-10-25-46(54)47-26-11-14-31-55(47)62/h1-37H
• InChIKey: FDZKOSODGRVWCT-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.00
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[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)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine (CID 137393157) is 2-[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)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-[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)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)c3)nc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.

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

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

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

2-[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)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine has a molecular weight of 824.00 g/mol, XLogP of 15.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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)phenyl]-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine is sourced from PubChem (CID 137393157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).