2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine

C121H132N2 — CID 126630030

About 2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine

2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine (PubChem CID 126630030) has the molecular formula C121H132N2 and a molecular weight of 1614.40 g/mol. Its IUPAC name is 2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
• PubChem CID: 126630030
• Molecular Formula: C121H132N2
• Molecular Weight: 1614.40 g/mol
• Exact Mass: 1613.04
• IUPAC Name: 2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(N(c6ccccc6)c6ccc(-c7ccc8c(c7)C(c7ccc9c(c7)CC9)(c7ccc9c(c7)CC9)c7cc(C(C)CC)ccc7-8)cc6)ccc4-5)cc3)cc21
• InChI: InChI=1S/C121H132N2/c1-7-12-16-20-24-37-75-119(76-38-25-21-17-13-8-2)113-82-96(88-41-31-28-32-42-88)58-70-107(113)108-71-59-97(83-114(108)119)91-53-63-103(64-54-91)122(101-43-33-29-34-44-101)105-67-73-109-110-74-68-106(86-116(110)120(115(109)85-105,77-39-26-22-18-14-9-3)78-40-27-23-19-15-10-4)123(102-45-35-30-36-46-102)104-65-55-92(56-66-104)98-60-72-112-111-69-57-93(87(6)11-5)81-117(111)121(118(112)84-98,99-61-51-89-47-49-94(89)79-99)100-62-52-90-48-50-95(90)80-100/h28-36,41-46,51-74,79-87H,7-27,37-40,47-50,75-78H2,1-6H3
• InChIKey: DATBXXQVFFQHKJ-UHFFFAOYSA-N
• XLogP: 35.24
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 41
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1614.40
LogP ≤ 5	35.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine?

The IUPAC name of 2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine (CID 126630030) is 2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine.

What is the SMILES notation for 2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine?

The canonical SMILES for 2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(N(c6ccccc6)c6ccc(-c7ccc8c(c7)C(c7ccc9c(c7)CC9)(c7ccc9c(c7)CC9)c7cc(C(C)CC)ccc7-8)cc6)ccc4-5)cc3)cc21.

What is the InChIKey of 2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine?

The InChIKey is DATBXXQVFFQHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H132N2/c1-7-12-16-20-24-37-75-119(76-38-25-21-17-13-8-2)113-82-96(88-41-31-28-32-42-88)58-70-107(113)108-71-59-97(83-114(108)119)91-53-63-103(64-54-91)122(101-43-33-29-34-44-101)105-67-73-109-110-74-68-106(86-116(110)120(115(109)85-105,77-39-26-22-18-14-9-3)78-40-27-23-19-15-10-4)123(102-45-35-30-36-46-102)104-65-55-92(56-66-104)98-60-72-112-111-69-57-93(87(6)11-5)81-117(111)121(118(112)84-98,99-61-51-89-47-49-94(89)79-99)100-62-52-90-48-50-95(90)80-100/h28-36,41-46,51-74,79-87H,7-27,37-40,47-50,75-78H2,1-6H3.

What are the key properties of 2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine?

2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine has a molecular weight of 1614.40 g/mol, XLogP of 35.24, 41 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine is sourced from PubChem (CID 126630030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).