N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline

C127H132N4 — CID 58281924

About N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline

N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline (PubChem CID 58281924) has the molecular formula C127H132N4 and a molecular weight of 1714.48 g/mol. Its IUPAC name is N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline.

Molecular Properties

• Compound Name: N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline
• PubChem CID: 58281924
• Molecular Formula: C127H132N4
• Molecular Weight: 1714.48 g/mol
• Exact Mass: 1713.05
• IUPAC Name: N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline
• SMILES: CCCCCCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(-c4ccc5c(c4)C(CCCCCc4ccc6c(c4)CC6)(CCCCCc4ccc6c(c4)CC6)c4cc(-c6ccc7c(c6)C(c6cccc(CCCCCC)c6)(c6cccc(CCCCCC)c6)c6cc(-c8ccc(N(c9ccc(C)cc9)c9ccc(C(C)CC)cc9)cc8)ccc6-7)ccc4-5)cc3)n2)cc1
• InChI: InChI=1S/C127H132N4/c1-8-12-15-20-29-91-42-50-102(51-43-91)124-128-123(101-46-38-88(5)39-47-101)129-125(130-124)103-56-52-99(53-57-103)106-64-74-115-116-75-66-108(85-120(116)126(119(115)84-106,78-25-18-23-32-94-44-48-97-54-58-104(97)80-94)79-26-19-24-33-95-45-49-98-55-59-105(98)81-95)109-67-77-118-117-76-65-107(100-62-72-114(73-63-100)131(112-68-40-89(6)41-69-112)113-70-60-96(61-71-113)90(7)11-4)86-121(117)127(122(118)87-109,110-36-27-34-92(82-110)30-21-16-13-9-2)111-37-28-35-93(83-111)31-22-17-14-10-3/h27-28,34-53,56-57,60-77,80-87,90H,8-26,29-33,54-55,58-59,78-79H2,1-7H3
• InChIKey: ZHAIOKKLPOLUGU-UHFFFAOYSA-N
• XLogP: 34.28
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 40
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1714.48
LogP ≤ 5	34.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline?

The IUPAC name of N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline (CID 58281924) is N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline.

What is the SMILES notation for N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline?

The canonical SMILES for N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline is CCCCCCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(-c4ccc5c(c4)C(CCCCCc4ccc6c(c4)CC6)(CCCCCc4ccc6c(c4)CC6)c4cc(-c6ccc7c(c6)C(c6cccc(CCCCCC)c6)(c6cccc(CCCCCC)c6)c6cc(-c8ccc(N(c9ccc(C)cc9)c9ccc(C(C)CC)cc9)cc8)ccc6-7)ccc4-5)cc3)n2)cc1.

What is the InChIKey of N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline?

The InChIKey is ZHAIOKKLPOLUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C127H132N4/c1-8-12-15-20-29-91-42-50-102(51-43-91)124-128-123(101-46-38-88(5)39-47-101)129-125(130-124)103-56-52-99(53-57-103)106-64-74-115-116-75-66-108(85-120(116)126(119(115)84-106,78-25-18-23-32-94-44-48-97-54-58-104(97)80-94)79-26-19-24-33-95-45-49-98-55-59-105(98)81-95)109-67-77-118-117-76-65-107(100-62-72-114(73-63-100)131(112-68-40-89(6)41-69-112)113-70-60-96(61-71-113)90(7)11-4)86-121(117)127(122(118)87-109,110-36-27-34-92(82-110)30-21-16-13-9-2)111-37-28-35-93(83-111)31-22-17-14-10-3/h27-28,34-53,56-57,60-77,80-87,90H,8-26,29-33,54-55,58-59,78-79H2,1-7H3.

What are the key properties of N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline?

N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline has a molecular weight of 1714.48 g/mol, XLogP of 34.28, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline is sourced from PubChem (CID 58281924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).