6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine

C100H126B2N2O4 — CID 90075483

About 6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine

6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine (PubChem CID 90075483) has the molecular formula C100H126B2N2O4 and a molecular weight of 1441.74 g/mol. Its IUPAC name is 6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine.

Molecular Properties

• Compound Name: 6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine
• PubChem CID: 90075483
• Molecular Formula: C100H126B2N2O4
• Molecular Weight: 1441.74 g/mol
• Exact Mass: 1440.99
• IUPAC Name: 6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccccc3-c3ccccc3)ccc2-c2cc3c(cc21)-c1ccc(N(c2ccc(B4OC(C)(C)C(C)(C)O4)cc2)c2ccccc2-c2ccccc2)cc1C3(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C100H126B2N2O4/c1-13-17-21-25-29-43-67-99(68-44-30-26-22-18-14-2)89-71-81(103(93-53-41-39-51-83(93)75-47-35-33-36-48-75)79-59-55-77(56-60-79)101-105-95(5,6)96(7,8)106-101)63-65-85(89)87-74-92-88(73-91(87)99)86-66-64-82(72-90(86)100(92,69-45-31-27-23-19-15-3)70-46-32-28-24-20-16-4)104(94-54-42-40-52-84(94)76-49-37-34-38-50-76)80-61-57-78(58-62-80)102-107-97(9,10)98(11,12)108-102/h33-42,47-66,71-74H,13-32,43-46,67-70H2,1-12H3
• InChIKey: HZCJDNDVKASFNA-UHFFFAOYSA-N
• XLogP: 28.09
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1441.74
LogP ≤ 5	28.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine?

The IUPAC name of 6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine (CID 90075483) is 6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine.

What is the SMILES notation for 6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine?

The canonical SMILES for 6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine is CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccccc3-c3ccccc3)ccc2-c2cc3c(cc21)-c1ccc(N(c2ccc(B4OC(C)(C)C(C)(C)O4)cc2)c2ccccc2-c2ccccc2)cc1C3(CCCCCCCC)CCCCCCCC.

What is the InChIKey of 6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine?

The InChIKey is HZCJDNDVKASFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H126B2N2O4/c1-13-17-21-25-29-43-67-99(68-44-30-26-22-18-14-2)89-71-81(103(93-53-41-39-51-83(93)75-47-35-33-36-48-75)79-59-55-77(56-60-79)101-105-95(5,6)96(7,8)106-101)63-65-85(89)87-74-92-88(73-91(87)99)86-66-64-82(72-90(86)100(92,69-45-31-27-23-19-15-3)70-46-32-28-24-20-16-4)104(94-54-42-40-52-84(94)76-49-37-34-38-50-76)80-61-57-78(58-62-80)102-107-97(9,10)98(11,12)108-102/h33-42,47-66,71-74H,13-32,43-46,67-70H2,1-12H3.

What are the key properties of 6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine?

6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine has a molecular weight of 1441.74 g/mol, XLogP of 28.09, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine is sourced from PubChem (CID 90075483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).