N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline

C118H112N2O — CID 123393911

About N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline

N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline (PubChem CID 123393911) has the molecular formula C118H112N2O and a molecular weight of 1574.21 g/mol. Its IUPAC name is N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline
• PubChem CID: 123393911
• Molecular Formula: C118H112N2O
• Molecular Weight: 1574.21 g/mol
• Exact Mass: 1572.88
• IUPAC Name: N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C)cc3)ccc2-c2ccc(-c3ccc(-c4cc(-c5ccc(CCCCCCCCc6ccc7c(c6)CC7)cc5)cc(-c5ccc(N(c6ccc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)cc6)c6ccc(-c7cccc8c7oc7ccccc78)cc6)cc5)c4)cc3)cc21
• InChI: InChI=1S/C118H112N2O/c1-4-6-8-10-16-26-75-118(76-27-17-11-9-7-5-2)112-81-96(88-44-39-83(3)40-45-88)63-73-106(112)107-74-64-97(82-113(107)118)90-49-51-92(52-50-90)99-78-98(91-46-41-84(42-47-91)29-18-14-12-13-15-19-30-85-43-48-89-53-54-95(89)77-85)79-100(80-99)93-59-67-102(68-60-93)119(103-71-61-94(62-72-103)105-34-28-35-111-110-33-22-25-38-116(110)121-117(105)111)101-65-55-86(56-66-101)87-57-69-104(70-58-87)120-114-36-23-20-31-108(114)109-32-21-24-37-115(109)120/h20-25,28,31-52,55-74,77-82H,4-19,26-27,29-30,53-54,75-76H2,1-3H3
• InChIKey: UHTPMWIZCJPSAV-UHFFFAOYSA-N
• XLogP: 34.12
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1574.21
LogP ≤ 5	34.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline?

The IUPAC name of N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline (CID 123393911) is N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline.

What is the SMILES notation for N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline?

The canonical SMILES for N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C)cc3)ccc2-c2ccc(-c3ccc(-c4cc(-c5ccc(CCCCCCCCc6ccc7c(c6)CC7)cc5)cc(-c5ccc(N(c6ccc(-c7ccc(-n8c9ccccc9c9ccccc98)cc7)cc6)c6ccc(-c7cccc8c7oc7ccccc78)cc6)cc5)c4)cc3)cc21.

What is the InChIKey of N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline?

The InChIKey is UHTPMWIZCJPSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H112N2O/c1-4-6-8-10-16-26-75-118(76-27-17-11-9-7-5-2)112-81-96(88-44-39-83(3)40-45-88)63-73-106(112)107-74-64-97(82-113(107)118)90-49-51-92(52-50-90)99-78-98(91-46-41-84(42-47-91)29-18-14-12-13-15-19-30-85-43-48-89-53-54-95(89)77-85)79-100(80-99)93-59-67-102(68-60-93)119(103-71-61-94(62-72-103)105-34-28-35-111-110-33-22-25-38-116(110)121-117(105)111)101-65-55-86(56-66-101)87-57-69-104(70-58-87)120-114-36-23-20-31-108(114)109-32-21-24-37-115(109)120/h20-25,28,31-52,55-74,77-82H,4-19,26-27,29-30,53-54,75-76H2,1-3H3.

What are the key properties of N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline?

N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline has a molecular weight of 1574.21 g/mol, XLogP of 34.12, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[4-[8-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)octyl]phenyl]-5-[4-[7-(4-methylphenyl)-9,9-dioctylfluoren-2-yl]phenyl]phenyl]phenyl]-4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)aniline is sourced from PubChem (CID 123393911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).