3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen

C36H28BBrN2O2 — CID 161107448

IUPAC3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen
SMILESBrc1ccc(-c2ccc3[nH]c4ccccc4c3c2)cc1.OB(O)c1ccc(-c2ccc3[nH]c4ccccc4c3c2)cc1.[H][H]
InChIInChI=1S/C18H14BNO2.C18H12BrN.H2/c21-19(22)14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18;19-14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18;/h1-11,20-22H;1-11,20H;1H
InChIKeyUJGAORNWOQCJGF-UHFFFAOYSA-N
MW611.35 g/mol
LogP8.66
Rot. Bonds3

About 3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen

3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen (PubChem CID 161107448) has the molecular formula C36H28BBrN2O2 and a molecular weight of 611.35 g/mol. Its IUPAC name is 3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen.

Molecular Properties

Compound Name3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen
PubChem CID161107448
Molecular FormulaC36H28BBrN2O2
Molecular Weight611.35 g/mol
Exact Mass610.14
IUPAC Name3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen
SMILESBrc1ccc(-c2ccc3[nH]c4ccccc4c3c2)cc1.OB(O)c1ccc(-c2ccc3[nH]c4ccccc4c3c2)cc1.[H][H]
InChIInChI=1S/C18H14BNO2.C18H12BrN.H2/c21-19(22)14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18;19-14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18;/h1-11,20-22H;1-11,20H;1H
InChIKeyUJGAORNWOQCJGF-UHFFFAOYSA-N
XLogP8.66
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.35
LogP ≤ 58.66
H-Bond Donors ≤ 54
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-phenyl-9H-carbazole
CID 118493011
9H-carbazole;3,6-dibromo-9H-carbazole
CID 159453130
1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid
CID 159137046
2-triphenylen-2-yl-9H-carbazole
CID 118922949
2-[2-bromo-10-(9H-carbazol-2-yl)anthracen-9-yl]-9H-carbazole
CID 171477204
2-(3-phenylphenyl)-9H-carbazole
CID 135143847
3-(4-tert-butylphenyl)-9H-carbazole
CID 91473096
4-(9H-carbazol-3-yl)-N,N-diphenylaniline;ethane
CID 144639434
bromoethane;4-(9H-carbazol-3-yl)-N,N-diphenylaniline
CID 144639430
3-bromo-6,9-diphenylcarbazole;3-(9H-carbazol-3-yl)-6,9-diphenylcarbazole;3,6-dibromo-9-phenylcarbazole;(6,9-diphenylcarbazol-3-yl)boronic acid;3,9-diphenyl-6-[9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazol-3-yl]carbazole
CID 159531032
4-bromoaniline;4-dibenzothiophen-2-ylaniline;dibenzothiophen-2-ylboronic acid;methane
CID 159841606
7,17,24,34-tetrazanonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaene
CID 58471811

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen?
The IUPAC name of 3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen (CID 161107448) is 3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen.
What is the SMILES notation for 3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen?
The canonical SMILES for 3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen is Brc1ccc(-c2ccc3[nH]c4ccccc4c3c2)cc1.OB(O)c1ccc(-c2ccc3[nH]c4ccccc4c3c2)cc1.[H][H].
What is the InChIKey of 3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen?
The InChIKey is UJGAORNWOQCJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BNO2.C18H12BrN.H2/c21-19(22)14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18;19-14-8-5-12(6-9-14)13-7-10-18-16(11-13)15-3-1-2-4-17(15)20-18;/h1-11,20-22H;1-11,20H;1H.
What are the key properties of 3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen?
3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen has a molecular weight of 611.35 g/mol, XLogP of 8.66, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen is sourced from PubChem (CID 161107448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).