[3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone

C46H30BBrN2O4 — CID 123613990

IUPAC[3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2c3cc4c(cc3n(-c3ccc(Br)cc3)c2c1)c1ccc(C(=O)c2ccccc2)cc1n4-c1ccc(B2OCCO2)cc1
InChIInChI=1S/C46H30BBrN2O4/c48-34-15-19-36(20-16-34)50-42-26-32(46(52)30-9-5-2-6-10-30)12-22-38(42)40-27-43-39(28-44(40)50)37-21-11-31(45(51)29-7-3-1-4-8-29)25-41(37)49(43)35-17-13-33(14-18-35)47-53-23-24-54-47/h1-22,25-28H,23-24H2
InChIKeyFWWFHIGONRSGOV-UHFFFAOYSA-N
MW765.47 g/mol
LogP9.85
Rot. Bonds7

About [3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone

[3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone (PubChem CID 123613990) has the molecular formula C46H30BBrN2O4 and a molecular weight of 765.47 g/mol. Its IUPAC name is [3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone
PubChem CID123613990
Molecular FormulaC46H30BBrN2O4
Molecular Weight765.47 g/mol
Exact Mass764.15
IUPAC Name[3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc2c3cc4c(cc3n(-c3ccc(Br)cc3)c2c1)c1ccc(C(=O)c2ccccc2)cc1n4-c1ccc(B2OCCO2)cc1
InChIInChI=1S/C46H30BBrN2O4/c48-34-15-19-36(20-16-34)50-42-26-32(46(52)30-9-5-2-6-10-30)12-22-38(42)40-27-43-39(28-44(40)50)37-21-11-31(45(51)29-7-3-1-4-8-29)25-41(37)49(43)35-17-13-33(14-18-35)47-53-23-24-54-47/h1-22,25-28H,23-24H2
InChIKeyFWWFHIGONRSGOV-UHFFFAOYSA-N
XLogP9.85
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.47
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde
CID 122393791
2,8-Dibromo-5,11-di-[4-(isoindole-1,3-dione-2-yl)butyl]indolo[3,2-b]carbazole
CID 129868284
[3-[3-(3-carbazol-9-ylbenzoyl)-N-[3-(3-carbazol-9-ylbenzoyl)phenyl]anilino]phenyl]-(3-carbazol-9-ylphenyl)methanone
CID 58084700
[4-[3,5-Bis[4-(3-carbazol-9-ylbenzoyl)phenyl]phenyl]phenyl]-(3-carbazol-9-ylphenyl)methanone
CID 58084792
(2-Benzoyl-5,11-diphenylindolo[3,2-b]carbazol-8-yl)-phenylmethanone
CID 58501346
(3-Benzoyl-5,11-diphenylindolo[3,2-b]carbazol-8-yl)-phenylmethanone
CID 58501355
(3-Benzoyl-5,11-diphenylindolo[3,2-b]carbazol-9-yl)-phenylmethanone
CID 58501408
13-(4-Bromophenyl)-9,17-diphenyl-9,13,17-triazahexacyclo[14.7.0.02,10.03,8.011,15.018,23]tricosa-1,3,5,7,10,15,18,20,22-nonaene-12,14-dione
CID 68208061
[3-(Cyclohexa-1,3-diene-1-carbonyl)-5-cyclohexa-2,4-dien-1-yl-11-phenyl-9,10-dihydroindolo[3,2-b]carbazol-9-yl]-phenylmethanone
CID 70866461
[3-Benzoyl-5,11-bis(4-methylphenyl)indolo[3,2-b]carbazol-9-yl]-phenylmethanone
CID 71140486
[7-(3-Carbazol-9-ylbenzoyl)-9-methylcarbazol-2-yl]-(3-carbazol-9-ylphenyl)methanone
CID 71148020
1-[4-Acetyl-2,5-di(carbazol-9-yl)phenyl]ethanone
CID 71241868

Frequently Asked Questions

What is the IUPAC name of [3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone?
The IUPAC name of [3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone (CID 123613990) is [3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone.
What is the SMILES notation for [3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone?
The canonical SMILES for [3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone is O=C(c1ccccc1)c1ccc2c3cc4c(cc3n(-c3ccc(Br)cc3)c2c1)c1ccc(C(=O)c2ccccc2)cc1n4-c1ccc(B2OCCO2)cc1.
What is the InChIKey of [3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone?
The InChIKey is FWWFHIGONRSGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30BBrN2O4/c48-34-15-19-36(20-16-34)50-42-26-32(46(52)30-9-5-2-6-10-30)12-22-38(42)40-27-43-39(28-44(40)50)37-21-11-31(45(51)29-7-3-1-4-8-29)25-41(37)49(43)35-17-13-33(14-18-35)47-53-23-24-54-47/h1-22,25-28H,23-24H2.
What are the key properties of [3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone?
[3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone has a molecular weight of 765.47 g/mol, XLogP of 9.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone is sourced from PubChem (CID 123613990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).