3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole

C44H26BrNO — CID 122666171

IUPAC3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole
SMILESBrc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc3ccccc3c3ccccc23)cc(-c2cccc3oc4ccccc4c23)c1
InChIInChI=1S/C44H26BrNO/c45-31-23-29(22-30(24-31)33-16-9-19-43-44(33)37-15-6-8-18-42(37)47-43)27-20-21-40-38(25-27)36-14-5-7-17-39(36)46(40)41-26-28-10-1-2-11-32(28)34-12-3-4-13-35(34)41/h1-26H
InChIKeyVQKJUEHZFNFCKX-UHFFFAOYSA-N
MW664.60 g/mol
LogP13.09
Rot. Bonds3

About 3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole

3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole (PubChem CID 122666171) has the molecular formula C44H26BrNO and a molecular weight of 664.60 g/mol. Its IUPAC name is 3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole.

Molecular Properties

Compound Name3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole
PubChem CID122666171
Molecular FormulaC44H26BrNO
Molecular Weight664.60 g/mol
Exact Mass663.12
IUPAC Name3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole
SMILESBrc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc3ccccc3c3ccccc23)cc(-c2cccc3oc4ccccc4c23)c1
InChIInChI=1S/C44H26BrNO/c45-31-23-29(22-30(24-31)33-16-9-19-43-44(33)37-15-6-8-18-42(37)47-43)27-20-21-40-38(25-27)36-14-5-7-17-39(36)46(40)41-26-28-10-1-2-11-32(28)34-12-3-4-13-35(34)41/h1-26H
InChIKeyVQKJUEHZFNFCKX-UHFFFAOYSA-N
XLogP13.09
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.60
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[9-(3-dibenzofuran-1-ylnaphthalen-1-yl)carbazol-2-yl]-9-phenylcarbazole
CID 126753308
3-(3-naphthalen-1-ylphenyl)-9-phenanthren-9-ylcarbazole
CID 88569900
1-(3-bromo-5-dibenzofuran-1-ylphenyl)dibenzofuran
CID 147609065
3-[9-(6-dibenzofuran-1-ylnaphthalen-1-yl)carbazol-2-yl]-9-phenylcarbazole
CID 118534204
9-[2-(3-dibenzofuran-1-ylphenyl)phenyl]-3,6-diphenylcarbazole
CID 166037435
9-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 167329299
9-phenanthren-9-yl-2-(9-phenanthren-9-ylcarbazol-3-yl)carbazole
CID 134507293
3-anthracen-9-yl-9-dibenzofuran-1-ylcarbazole
CID 118504741
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzofuran-1-ylphenyl)phenanthren-9-amine
CID 155398236
3-dibenzofuran-1-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;3-dibenzofuran-1-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-dibenzofuran-1-yl-9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 165084980
3-(9-phenanthren-9-ylcarbazol-3-yl)-9-[2-(4-phenylphenyl)phenyl]carbazole
CID 146848842
3-[3-(3-bromophenyl)-5-(9-phenylcarbazol-4-yl)phenyl]-9-dibenzofuran-2-ylcarbazole
CID 118289106

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole?
The IUPAC name of 3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole (CID 122666171) is 3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole.
What is the SMILES notation for 3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole?
The canonical SMILES for 3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole is Brc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cc3ccccc3c3ccccc23)cc(-c2cccc3oc4ccccc4c23)c1.
What is the InChIKey of 3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole?
The InChIKey is VQKJUEHZFNFCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26BrNO/c45-31-23-29(22-30(24-31)33-16-9-19-43-44(33)37-15-6-8-18-42(37)47-43)27-20-21-40-38(25-27)36-14-5-7-17-39(36)46(40)41-26-28-10-1-2-11-32(28)34-12-3-4-13-35(34)41/h1-26H.
What are the key properties of 3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole?
3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole has a molecular weight of 664.60 g/mol, XLogP of 13.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-dibenzofuran-1-ylphenyl)-9-phenanthren-9-ylcarbazole is sourced from PubChem (CID 122666171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).