2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine

C55H41N3 — CID 167087370

About 2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine

2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine (PubChem CID 167087370) has the molecular formula C55H41N3 and a molecular weight of 743.95 g/mol. Its IUPAC name is 2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine
• PubChem CID: 167087370
• Molecular Formula: C55H41N3
• Molecular Weight: 743.95 g/mol
• Exact Mass: 743.33
• IUPAC Name: 2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cc6c(ccc7ccc8ccccc8c76)c6ccccc56)c4)n3)cc2C1(C)C
• InChI: InChI=1S/C55H41N3/c1-54(2)48-24-13-12-23-44(48)45-30-28-39(32-49(45)55(54,3)4)53-57-51(36-16-6-5-7-17-36)56-52(58-53)38-19-14-18-37(31-38)46-33-47-43(41-21-10-11-22-42(41)46)29-27-35-26-25-34-15-8-9-20-40(34)50(35)47/h5-33H,1-4H3
• InChIKey: IJGIRXBMHKWUGK-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.95
LogP ≤ 5	14.39
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[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine?

The IUPAC name of 2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine (CID 167087370) is 2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine?

The canonical SMILES for 2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cc6c(ccc7ccc8ccccc8c76)c6ccccc56)c4)n3)cc2C1(C)C.

What is the InChIKey of 2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine?

The InChIKey is IJGIRXBMHKWUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N3/c1-54(2)48-24-13-12-23-44(48)45-30-28-39(32-49(45)55(54,3)4)53-57-51(36-16-6-5-7-17-36)56-52(58-53)38-19-14-18-37(31-38)46-33-47-43(41-21-10-11-22-42(41)46)29-27-35-26-25-34-15-8-9-20-40(34)50(35)47/h5-33H,1-4H3.

What are the key properties of 2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine?

2-[3-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine has a molecular weight of 743.95 g/mol, XLogP of 14.39, 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[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(9,9,10,10-tetramethylphenanthren-2-yl)-1,3,5-triazine is sourced from PubChem (CID 167087370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).