4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

C30H28BBrN2O2 — CID 160902479

IUPAC4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
SMILESBrc1cccc2[nH]c3ccccc3c12.CC1(C)OB(c2cccc3[nH]c4ccccc4c23)OC1(C)C
InChIInChI=1S/C18H20BNO2.C12H8BrN/c1-17(2)18(3,4)22-19(21-17)13-9-7-11-15-16(13)12-8-5-6-10-14(12)20-15;13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h5-11,20H,1-4H3;1-7,14H
InChIKeySPRQBBMJZLTQEE-UHFFFAOYSA-N
MW539.28 g/mol
LogP7.70
Rot. Bonds1

About 4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole

4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (PubChem CID 160902479) has the molecular formula C30H28BBrN2O2 and a molecular weight of 539.28 g/mol. Its IUPAC name is 4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole.

Molecular Properties

Compound Name4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
PubChem CID160902479
Molecular FormulaC30H28BBrN2O2
Molecular Weight539.28 g/mol
Exact Mass538.14
IUPAC Name4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
SMILESBrc1cccc2[nH]c3ccccc3c12.CC1(C)OB(c2cccc3[nH]c4ccccc4c23)OC1(C)C
InChIInChI=1S/C18H20BNO2.C12H8BrN/c1-17(2)18(3,4)22-19(21-17)13-9-7-11-15-16(13)12-8-5-6-10-14(12)20-15;13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h5-11,20H,1-4H3;1-7,14H
InChIKeySPRQBBMJZLTQEE-UHFFFAOYSA-N
XLogP7.70
TPSA50.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.28
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[4-(1H-indol-2-yl)phenyl]-1H-indole
CID 76310471
6-bromo-2-[(E)-2-(1H-indol-2-yl)ethenyl]-1H-indole
CID 76324998
6-bromo-2-[2-(6-bromo-1H-indol-2-yl)ethyl]-1H-indole
CID 76332250
4-Bromocarbazole
CID 58338270
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 67070134
6-bromo-2-[4-(6-bromo-1H-indol-2-yl)phenyl]-1H-indole
CID 76317695
6-bromo-2-[3-(1H-indol-2-yl)phenyl]-1H-indole
CID 76335885
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 46738013
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 68009802
2-(3-bromophenyl)-3-[1-[2-(3-bromophenyl)-1H-indol-3-yl]ethenyl]-1H-indole
CID 54583510
Indole, 2-(2-bromophenyl)-3-phenyl-
CID 622592
3-(2-bromobenzyl)-2-phenyl-1H-indole
CID 169225892

Frequently Asked Questions

What is the IUPAC name of 4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
The IUPAC name of 4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (CID 160902479) is 4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole.
What is the SMILES notation for 4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
The canonical SMILES for 4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole is Brc1cccc2[nH]c3ccccc3c12.CC1(C)OB(c2cccc3[nH]c4ccccc4c23)OC1(C)C.
What is the InChIKey of 4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
The InChIKey is SPRQBBMJZLTQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BNO2.C12H8BrN/c1-17(2)18(3,4)22-19(21-17)13-9-7-11-15-16(13)12-8-5-6-10-14(12)20-15;13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h5-11,20H,1-4H3;1-7,14H.
What are the key properties of 4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole?
4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole has a molecular weight of 539.28 g/mol, XLogP of 7.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-9H-carbazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole is sourced from PubChem (CID 160902479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).