3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline

C99H59N7 — CID 130271409

About 3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline

3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline (PubChem CID 130271409) has the molecular formula C99H59N7 and a molecular weight of 1346.61 g/mol. Its IUPAC name is 3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline
• PubChem CID: 130271409
• Molecular Formula: C99H59N7
• Molecular Weight: 1346.61 g/mol
• Exact Mass: 1345.48
• IUPAC Name: 3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)cc(-c3ccc(-c4cccc5cc(-c6ccc(-c7nc(-c8ccc(-c9ccc%10c%11c(cccc9%11)-c9ccccc9-%10)cc8)nc(-c8ccc(-c9cccc%10cccnc9%10)cc8)n7)cc6)cnc45)cc3)n2)cc1
• InChI: InChI=1S/C99H59N7/c1-2-16-68(17-3-1)96-102-90(58-91(103-96)66-45-37-64(38-46-66)88-57-89-81-25-7-4-21-77(81)78-22-8-10-27-84(78)93(89)85-28-11-9-26-82(85)88)65-43-35-62(36-44-65)76-30-13-19-72-56-73(59-101-95(72)76)60-33-47-69(48-34-60)97-104-98(106-99(105-97)71-51-41-63(42-52-71)75-29-12-18-67-20-15-55-100-94(67)75)70-49-39-61(40-50-70)74-53-54-87-80-24-6-5-23-79(80)86-32-14-31-83(74)92(86)87/h1-59H
• InChIKey: DKPUOOUCMCDANT-UHFFFAOYSA-N
• XLogP: 25.51
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1346.61
LogP ≤ 5	25.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline?

The IUPAC name of 3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline (CID 130271409) is 3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline.

What is the SMILES notation for 3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline?

The canonical SMILES for 3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline is c1ccc(-c2nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)cc(-c3ccc(-c4cccc5cc(-c6ccc(-c7nc(-c8ccc(-c9ccc%10c%11c(cccc9%11)-c9ccccc9-%10)cc8)nc(-c8ccc(-c9cccc%10cccnc9%10)cc8)n7)cc6)cnc45)cc3)n2)cc1.

What is the InChIKey of 3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline?

The InChIKey is DKPUOOUCMCDANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H59N7/c1-2-16-68(17-3-1)96-102-90(58-91(103-96)66-45-37-64(38-46-66)88-57-89-81-25-7-4-21-77(81)78-22-8-10-27-84(78)93(89)85-28-11-9-26-82(85)88)65-43-35-62(36-44-65)76-30-13-19-72-56-73(59-101-95(72)76)60-33-47-69(48-34-60)97-104-98(106-99(105-97)71-51-41-63(42-52-71)75-29-12-18-67-20-15-55-100-94(67)75)70-49-39-61(40-50-70)74-53-54-87-80-24-6-5-23-79(80)86-32-14-31-83(74)92(86)87/h1-59H.

What are the key properties of 3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline?

3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline has a molecular weight of 1346.61 g/mol, XLogP of 25.51, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-fluoranthen-3-ylphenyl)-6-(4-quinolin-8-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-[4-[6-[4-(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]-2-phenylpyrimidin-4-yl]phenyl]quinoline is sourced from PubChem (CID 130271409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).