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

C52H35N3 — CID 137393298

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

2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-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)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 137393298) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-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)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-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)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 137393298
• Molecular Formula: C52H35N3
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.28
• IUPAC Name: 2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-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)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc6c7ccccc7c7c8ccccc8ccc7c6c5)c4)n3)cc21
• InChI: InChI=1S/C52H35N3/c1-52(2)46-22-11-10-20-41(46)42-27-25-37(31-47(42)52)51-54-49(33-14-4-3-5-15-33)53-50(55-51)36-17-12-16-34(29-36)35-24-26-40-39-19-8-9-21-43(39)48-38-18-7-6-13-32(38)23-28-44(48)45(40)30-35/h3-31H,1-2H3
• InChIKey: JEPVSTCEESPOES-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	13.46
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-(9,9-dimethylfluoren-2-yl)-4-[3-(4-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)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-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)phenyl]-6-phenyl-1,3,5-triazine (CID 137393298) is 2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-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)phenyl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-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)phenyl]-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc6c7ccccc7c7c8ccccc8ccc7c6c5)c4)n3)cc21.

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

The InChIKey is JEPVSTCEESPOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-52(2)46-22-11-10-20-41(46)42-27-25-37(31-47(42)52)51-54-49(33-14-4-3-5-15-33)53-50(55-51)36-17-12-16-34(29-36)35-24-26-40-39-19-8-9-21-43(39)48-38-18-7-6-13-32(38)23-28-44(48)45(40)30-35/h3-31H,1-2H3.

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

2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-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)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 701.87 g/mol, XLogP of 13.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-2-yl)-4-[3-(4-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)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 137393298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).