9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C30H34B2BrNO4 — CID 149079009

About 9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 149079009) has the molecular formula C30H34B2BrNO4 and a molecular weight of 574.13 g/mol. Its IUPAC name is 9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

• Compound Name: 9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• PubChem CID: 149079009
• Molecular Formula: C30H34B2BrNO4
• Molecular Weight: 574.13 g/mol
• Exact Mass: 573.19
• IUPAC Name: 9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• SMILES: CC1(C)OB(c2ccc3c(c2)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2n3-c2ccc(Br)cc2)OC1(C)C
• InChI: InChI=1S/C30H34B2BrNO4/c1-27(2)28(3,4)36-31(35-27)19-9-15-25-23(17-19)24-18-20(32-37-29(5,6)30(7,8)38-32)10-16-26(24)34(25)22-13-11-21(33)12-14-22/h9-18H,1-8H3
• InChIKey: QPTKSFPSCFGKBT-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 41.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.13
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The IUPAC name of 9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 149079009) is 9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

What is the SMILES notation for 9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The canonical SMILES for 9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CC1(C)OB(c2ccc3c(c2)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2n3-c2ccc(Br)cc2)OC1(C)C.

What is the InChIKey of 9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The InChIKey is QPTKSFPSCFGKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34B2BrNO4/c1-27(2)28(3,4)36-31(35-27)19-9-15-25-23(17-19)24-18-20(32-37-29(5,6)30(7,8)38-32)10-16-26(24)34(25)22-13-11-21(33)12-14-22/h9-18H,1-8H3.

What are the key properties of 9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 574.13 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-bromophenyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 149079009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).