3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine

C109H90ClN3O — CID 171745476

About 3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine

3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine (PubChem CID 171745476) has the molecular formula C109H90ClN3O and a molecular weight of 1493.39 g/mol. Its IUPAC name is 3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine
• PubChem CID: 171745476
• Molecular Formula: C109H90ClN3O
• Molecular Weight: 1493.39 g/mol
• Exact Mass: 1491.68
• IUPAC Name: 3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine
• SMILES: CC(C)(C)c1cc(N(c2ccccc2)c2cc(Oc3cccc(N(c4cc(Cl)cc(N(c5ccccc5)c5c(-c6ccccc6)cccc5-c5ccccc5)c4)c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c3)cc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C109H90ClN3O/c1-106(2,3)78-63-79(107(4,5)6)65-86(64-78)111(82-45-24-14-25-46-82)85-61-77(91-54-35-57-97-96-53-30-33-60-102(96)109(103(91)97)100-58-31-28-51-94(100)95-52-29-32-59-101(95)109)62-90(72-85)114-89-50-34-49-84(71-89)113(105-98(75-41-20-12-21-42-75)66-80(108(7,8)9)67-99(105)76-43-22-13-23-44-76)88-69-81(110)68-87(70-88)112(83-47-26-15-27-48-83)104-92(73-37-16-10-17-38-73)55-36-56-93(104)74-39-18-11-19-40-74/h10-72H,1-9H3
• InChIKey: FKVSQVQLSAZWMB-UHFFFAOYSA-N
• XLogP: 31.11
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1493.39
LogP ≤ 5	31.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine?

The IUPAC name of 3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine (CID 171745476) is 3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine.

What is the SMILES notation for 3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine?

The canonical SMILES for 3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine is CC(C)(C)c1cc(N(c2ccccc2)c2cc(Oc3cccc(N(c4cc(Cl)cc(N(c5ccccc5)c5c(-c6ccccc6)cccc5-c5ccccc5)c4)c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c3)cc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine?

The InChIKey is FKVSQVQLSAZWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H90ClN3O/c1-106(2,3)78-63-79(107(4,5)6)65-86(64-78)111(82-45-24-14-25-46-82)85-61-77(91-54-35-57-97-96-53-30-33-60-102(96)109(103(91)97)100-58-31-28-51-94(100)95-52-29-32-59-101(95)109)62-90(72-85)114-89-50-34-49-84(71-89)113(105-98(75-41-20-12-21-42-75)66-80(108(7,8)9)67-99(105)76-43-22-13-23-44-76)88-69-81(110)68-87(70-88)112(83-47-26-15-27-48-83)104-92(73-37-16-10-17-38-73)55-36-56-93(104)74-39-18-11-19-40-74/h10-72H,1-9H3.

What are the key properties of 3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine?

3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine has a molecular weight of 1493.39 g/mol, XLogP of 31.11, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(4-tert-butyl-2,6-diphenylphenyl)-5-chloro-3-N-[3-[3-(N-(3,5-ditert-butylphenyl)anilino)-5-(9,9'-spirobi[fluorene]-1-yl)phenoxy]phenyl]-1-N-(2,6-diphenylphenyl)-1-N-phenylbenzene-1,3-diamine is sourced from PubChem (CID 171745476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).