2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine

C117H75N3 — CID 118065856

About 2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine

2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine (PubChem CID 118065856) has the molecular formula C117H75N3 and a molecular weight of 1522.91 g/mol. Its IUPAC name is 2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine
• PubChem CID: 118065856
• Molecular Formula: C117H75N3
• Molecular Weight: 1522.91 g/mol
• Exact Mass: 1521.60
• IUPAC Name: 2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4nc(-c5ccc(-c6cc(-c7ccccc7)c7c8cccc9c%10c(-c%11ccccc%11)c(-c%11ccccc%11)c(-c%11ccccc%11)c(-c%11ccccc%11)c%10c%10cccc(c7c6-c6ccccc6)c%10c89)cc5)nc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)n4)c3)c2)cc1
• InChI: InChI=1S/C117H75N3/c1-11-35-76(36-12-1)92-69-93(77-37-13-2-14-38-77)72-96(71-92)88-55-31-57-90(67-88)116-118-115(119-117(120-116)91-58-32-56-89(68-91)97-73-94(78-39-15-3-16-40-78)70-95(74-97)79-41-17-4-18-42-79)87-65-63-81(64-66-87)102-75-103(80-43-19-5-20-44-80)111-98-59-33-61-100-109(98)110-99(112(111)104(102)82-45-21-6-22-46-82)60-34-62-101(110)114-108(86-53-29-10-30-54-86)106(84-49-25-8-26-50-84)105(83-47-23-7-24-48-83)107(113(100)114)85-51-27-9-28-52-85/h1-75H
• InChIKey: UMQFKHXXCIZEBZ-UHFFFAOYSA-N
• XLogP: 31.75
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1522.91
LogP ≤ 5	31.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine (CID 118065856) is 2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine is c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4nc(-c5ccc(-c6cc(-c7ccccc7)c7c8cccc9c%10c(-c%11ccccc%11)c(-c%11ccccc%11)c(-c%11ccccc%11)c(-c%11ccccc%11)c%10c%10cccc(c7c6-c6ccccc6)c%10c89)cc5)nc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)n4)c3)c2)cc1.

What is the InChIKey of 2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine?

The InChIKey is UMQFKHXXCIZEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H75N3/c1-11-35-76(36-12-1)92-69-93(77-37-13-2-14-38-77)72-96(71-92)88-55-31-57-90(67-88)116-118-115(119-117(120-116)91-58-32-56-89(68-91)97-73-94(78-39-15-3-16-40-78)70-95(74-97)79-41-17-4-18-42-79)87-65-63-81(64-66-87)102-75-103(80-43-19-5-20-44-80)111-98-59-33-61-100-109(98)110-99(112(111)104(102)82-45-21-6-22-46-82)60-34-62-101(110)114-108(86-53-29-10-30-54-86)106(84-49-25-8-26-50-84)105(83-47-23-7-24-48-83)107(113(100)114)85-51-27-9-28-52-85/h1-75H.

What are the key properties of 2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine?

2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine has a molecular weight of 1522.91 g/mol, XLogP of 31.75, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[3-(3,5-diphenylphenyl)phenyl]-6-[4-(3,6,14,15,16,17-hexakis-phenyl-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 118065856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).