9-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane

C55H54B2Br2N2O4 — CID 91053059

About 9-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane

9-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (PubChem CID 91053059) has the molecular formula C55H54B2Br2N2O4 and a molecular weight of 988.48 g/mol. Its IUPAC name is 9-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 9-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
• PubChem CID: 91053059
• Molecular Formula: C55H54B2Br2N2O4
• Molecular Weight: 988.48 g/mol
• Exact Mass: 986.26
• IUPAC Name: 9-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
• SMILES: Brc1ccc(Br)cc1.CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2ccc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)cc2)OC1(C)C
• InChI: InChI=1S/C42H35BN2O2.C7H15BO2.C6H4Br2/c1-41(2)42(3,4)47-43(46-41)30-23-21-28(22-24-30)29-25-31(44-37-17-9-5-13-33(37)34-14-6-10-18-38(34)44)27-32(26-29)45-39-19-11-7-15-35(39)36-16-8-12-20-40(36)45;1-6(2)7(3,4)10-8(5)9-6;7-5-1-2-6(8)4-3-5/h5-27H,1-4H3;1-5H3;1-4H
• InChIKey: XULUPDCZHXGJQG-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 46.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.48
LogP ≤ 5	14.77
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-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?

The IUPAC name of 9-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane (CID 91053059) is 9-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 9-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?

The canonical SMILES for 9-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane is Brc1ccc(Br)cc1.CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2ccc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)cc2)OC1(C)C.

What is the InChIKey of 9-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?

The InChIKey is XULUPDCZHXGJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35BN2O2.C7H15BO2.C6H4Br2/c1-41(2)42(3,4)47-43(46-41)30-23-21-28(22-24-30)29-25-31(44-37-17-9-5-13-33(37)34-14-6-10-18-38(34)44)27-32(26-29)45-39-19-11-7-15-35(39)36-16-8-12-20-40(36)45;1-6(2)7(3,4)10-8(5)9-6;7-5-1-2-6(8)4-3-5/h5-27H,1-4H3;1-5H3;1-4H.

What are the key properties of 9-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane?

9-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane has a molecular weight of 988.48 g/mol, XLogP of 14.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-carbazol-9-yl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]carbazole;1,4-dibromobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 91053059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).