N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine

C82H62N2O — CID 177287705

About N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine

N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine (PubChem CID 177287705) has the molecular formula C82H62N2O and a molecular weight of 1091.41 g/mol. Its IUPAC name is N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine
• PubChem CID: 177287705
• Molecular Formula: C82H62N2O
• Molecular Weight: 1091.41 g/mol
• Exact Mass: 1090.49
• IUPAC Name: N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine
• SMILES: Cc1ccc2c(c1)C(C)(C)c1cc(N(c3ccc(-c4ccc(N(c5ccc6c(c5)oc5ccccc56)c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)cc4)c(C)c3)c3ccc4c(c3)C(C)(C)c3cc(C)ccc3-4)ccc1-2
• InChI: InChI=1S/C82H62N2O/c1-49-27-37-61-63-40-34-55(46-74(63)80(4,5)72(61)43-49)83(56-35-41-64-62-38-28-50(2)44-73(62)81(6,7)75(64)47-56)54-33-39-58(51(3)45-54)52-29-31-53(32-30-52)84(57-36-42-66-65-19-11-15-26-77(65)85-78(66)48-57)76-25-16-24-71-79(76)67-20-10-14-23-70(67)82(71)68-21-12-8-17-59(68)60-18-9-13-22-69(60)82/h8-48H,1-7H3
• InChIKey: PMOCHXMPQXJIMN-UHFFFAOYSA-N
• XLogP: 22.07
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.41
LogP ≤ 5	22.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine?

The IUPAC name of N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine (CID 177287705) is N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine.

What is the SMILES notation for N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine?

The canonical SMILES for N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine is Cc1ccc2c(c1)C(C)(C)c1cc(N(c3ccc(-c4ccc(N(c5ccc6c(c5)oc5ccccc56)c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)cc4)c(C)c3)c3ccc4c(c3)C(C)(C)c3cc(C)ccc3-4)ccc1-2.

What is the InChIKey of N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine?

The InChIKey is PMOCHXMPQXJIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H62N2O/c1-49-27-37-61-63-40-34-55(46-74(63)80(4,5)72(61)43-49)83(56-35-41-64-62-38-28-50(2)44-73(62)81(6,7)75(64)47-56)54-33-39-58(51(3)45-54)52-29-31-53(32-30-52)84(57-36-42-66-65-19-11-15-26-77(65)85-78(66)48-57)76-25-16-24-71-79(76)67-20-10-14-23-70(67)82(71)68-21-12-8-17-59(68)60-18-9-13-22-69(60)82/h8-48H,1-7H3.

What are the key properties of N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine?

N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine has a molecular weight of 1091.41 g/mol, XLogP of 22.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[bis(7,9,9-trimethylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-4-yl)dibenzofuran-3-amine is sourced from PubChem (CID 177287705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).