9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine

C61H56B2F2N2O4 — CID 164737678

About 9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine

9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine (PubChem CID 164737678) has the molecular formula C61H56B2F2N2O4 and a molecular weight of 940.75 g/mol. Its IUPAC name is 9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine.

Molecular Properties

• Compound Name: 9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine
• PubChem CID: 164737678
• Molecular Formula: C61H56B2F2N2O4
• Molecular Weight: 940.75 g/mol
• Exact Mass: 940.44
• IUPAC Name: 9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine
• SMILES: CC1(C)OB(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)-c3cc(N(c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)c5ccc(-c6ccccc6)cc5)ccc3C4(F)F)cc2)OC1(C)C
• InChI: InChI=1S/C61H56B2F2N2O4/c1-57(2)58(3,4)69-62(68-57)45-23-31-49(32-24-45)66(47-27-19-43(20-28-47)41-15-11-9-12-16-41)51-35-37-55-53(39-51)54-40-52(36-38-56(54)61(55,64)65)67(48-29-21-44(22-30-48)42-17-13-10-14-18-42)50-33-25-46(26-34-50)63-70-59(5,6)60(7,8)71-63/h9-40H,1-8H3
• InChIKey: GYLMIJZYIORZHE-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.75
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine?

The IUPAC name of 9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine (CID 164737678) is 9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine.

What is the SMILES notation for 9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine?

The canonical SMILES for 9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine is CC1(C)OB(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)-c3cc(N(c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)c5ccc(-c6ccccc6)cc5)ccc3C4(F)F)cc2)OC1(C)C.

What is the InChIKey of 9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine?

The InChIKey is GYLMIJZYIORZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H56B2F2N2O4/c1-57(2)58(3,4)69-62(68-57)45-23-31-49(32-24-45)66(47-27-19-43(20-28-47)41-15-11-9-12-16-41)51-35-37-55-53(39-51)54-40-52(36-38-56(54)61(55,64)65)67(48-29-21-44(22-30-48)42-17-13-10-14-18-42)50-33-25-46(26-34-50)63-70-59(5,6)60(7,8)71-63/h9-40H,1-8H3.

What are the key properties of 9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine?

9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine has a molecular weight of 940.75 g/mol, XLogP of 14.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-difluoro-3-N,6-N-bis(4-phenylphenyl)-3-N,6-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluorene-3,6-diamine is sourced from PubChem (CID 164737678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).