2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene

C105H126 — CID 140591814

About 2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene

2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene (PubChem CID 140591814) has the molecular formula C105H126 and a molecular weight of 1388.16 g/mol. Its IUPAC name is 2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene.

Molecular Properties

• Compound Name: 2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
• PubChem CID: 140591814
• Molecular Formula: C105H126
• Molecular Weight: 1388.16 g/mol
• Exact Mass: 1386.99
• IUPAC Name: 2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(c3cccc(CCCCCC)c3)(c3cccc(CCCCCC)c3)c3cc(-c5ccc6c(c5)C(c5ccc(CCCCCC)cc5)(c5ccc(CCCCCC)cc5)c5cc(C)ccc5-6)ccc3-4)cc21
• InChI: InChI=1S/C105H126/c1-9-15-21-27-29-35-67-103(68-36-30-28-22-16-10-2)97-69-77(7)47-61-91(97)92-63-53-83(73-98(92)103)84-54-65-95-96-66-56-86(76-102(96)105(101(95)75-84,89-45-37-43-81(71-89)41-33-25-19-13-5)90-46-38-44-82(72-90)42-34-26-20-14-6)85-55-64-94-93-62-48-78(8)70-99(93)104(100(94)74-85,87-57-49-79(50-58-87)39-31-23-17-11-3)88-59-51-80(52-60-88)40-32-24-18-12-4/h37-38,43-66,69-76H,9-36,39-42,67-68H2,1-8H3
• InChIKey: AEXMZRIFKSHYGI-UHFFFAOYSA-N
• XLogP: 30.62
• TPSA: 0.00 Ų
• Rotatable Bonds: 40
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1388.16
LogP ≤ 5	30.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene?

The IUPAC name of 2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene (CID 140591814) is 2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene.

What is the SMILES notation for 2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene?

The canonical SMILES for 2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(c3cccc(CCCCCC)c3)(c3cccc(CCCCCC)c3)c3cc(-c5ccc6c(c5)C(c5ccc(CCCCCC)cc5)(c5ccc(CCCCCC)cc5)c5cc(C)ccc5-6)ccc3-4)cc21.

What is the InChIKey of 2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene?

The InChIKey is AEXMZRIFKSHYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H126/c1-9-15-21-27-29-35-67-103(68-36-30-28-22-16-10-2)97-69-77(7)47-61-91(97)92-63-53-83(73-98(92)103)84-54-65-95-96-66-56-86(76-102(96)105(101(95)75-84,89-45-37-43-81(71-89)41-33-25-19-13-5)90-46-38-44-82(72-90)42-34-26-20-14-6)85-55-64-94-93-62-48-78(8)70-99(93)104(100(94)74-85,87-57-49-79(50-58-87)39-31-23-17-11-3)88-59-51-80(52-60-88)40-32-24-18-12-4/h37-38,43-66,69-76H,9-36,39-42,67-68H2,1-8H3.

What are the key properties of 2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene?

2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene has a molecular weight of 1388.16 g/mol, XLogP of 30.62, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene is sourced from PubChem (CID 140591814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).