12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole

C32H22BBrN2O2 — CID 123152663

IUPAC12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole
SMILESBrc1ccc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccc(B5OCCO5)cc4)c32)cc1
InChIInChI=1S/C32H22BBrN2O2/c34-22-11-15-24(16-12-22)36-28-7-3-1-5-25(28)26-17-18-30-31(32(26)36)27-6-2-4-8-29(27)35(30)23-13-9-21(10-14-23)33-37-19-20-38-33/h1-18H,19-20H2
InChIKeyKKNTVIMXRJUUCZ-UHFFFAOYSA-N
MW557.26 g/mol
LogP7.39
Rot. Bonds3

About 12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole

12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole (PubChem CID 123152663) has the molecular formula C32H22BBrN2O2 and a molecular weight of 557.26 g/mol. Its IUPAC name is 12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole.

Molecular Properties

Compound Name12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole
PubChem CID123152663
Molecular FormulaC32H22BBrN2O2
Molecular Weight557.26 g/mol
Exact Mass556.10
IUPAC Name12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole
SMILESBrc1ccc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccc(B5OCCO5)cc4)c32)cc1
InChIInChI=1S/C32H22BBrN2O2/c34-22-11-15-24(16-12-22)36-28-7-3-1-5-25(28)26-17-18-30-31(32(26)36)27-6-2-4-8-29(27)35(30)23-13-9-21(10-14-23)33-37-19-20-38-33/h1-18H,19-20H2
InChIKeyKKNTVIMXRJUUCZ-UHFFFAOYSA-N
XLogP7.39
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.26
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-(Di-9-Carbazolyl)Bromobenzene
CID 59770826
9,9'-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-phenylene)bis(9H-carbazole)
CID 59372091
6,6'-Dibromo-9,9'-diphenyl-3,3'-bicarbazole
CID 131852839
2,7-Di(carbazol-9-yl)-9-phenylcarbazole
CID 57573003
3,3'-Bi-9H-carbazole, 6-bromo-9,9'-diphenyl-
CID 70661112
[9-Phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid
CID 70661123
3,8,13-Tribromo-5,10,15-trihexyl-10,15-dihydro-5H-diindolo[3,2-a:3',2'-c]carbazole
CID 101771668
3,4,8,9,13,14-Hexakis-phenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 101958709
3-[9-(4-Bromophenyl)carbazol-3-yl]-9-(4-fluorophenyl)carbazole
CID 117881060
3,6-Dibromo-9-[2-[2-(3,6-dibromocarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole
CID 124173942
3-Bromo-9-[2-[2-(3-bromocarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole
CID 124173943
5-(4-Bromo-3-fluorophenyl)-12-phenylindolo[3,2-c]carbazole
CID 145750727

Frequently Asked Questions

What is the IUPAC name of 12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole?
The IUPAC name of 12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole (CID 123152663) is 12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole.
What is the SMILES notation for 12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole?
The canonical SMILES for 12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole is Brc1ccc(-n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccc(B5OCCO5)cc4)c32)cc1.
What is the InChIKey of 12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole?
The InChIKey is KKNTVIMXRJUUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BBrN2O2/c34-22-11-15-24(16-12-22)36-28-7-3-1-5-25(28)26-17-18-30-31(32(26)36)27-6-2-4-8-29(27)35(30)23-13-9-21(10-14-23)33-37-19-20-38-33/h1-18H,19-20H2.
What are the key properties of 12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole?
12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole has a molecular weight of 557.26 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-c]carbazole is sourced from PubChem (CID 123152663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).