3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole

C55H34BrN3 — CID 122472225

IUPAC3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole
SMILESBrc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3ccc4ccccc4c3)c2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3ccncc3c2)c1
InChIInChI=1S/C55H34BrN3/c56-45-28-42(27-43(29-45)41-20-23-55-51(33-41)49-13-4-6-15-53(49)59(55)47-21-18-36-24-25-57-34-44(36)31-47)40-19-22-54-50(32-40)48-12-3-5-14-52(48)58(54)46-11-7-10-38(30-46)39-17-16-35-8-1-2-9-37(35)26-39/h1-34H
InChIKeyIORHZEROHPSCBS-UHFFFAOYSA-N
MW816.80 g/mol
LogP15.35
Rot. Bonds5

About 3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole

3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole (PubChem CID 122472225) has the molecular formula C55H34BrN3 and a molecular weight of 816.80 g/mol. Its IUPAC name is 3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole.

Molecular Properties

Compound Name3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole
PubChem CID122472225
Molecular FormulaC55H34BrN3
Molecular Weight816.80 g/mol
Exact Mass815.19
IUPAC Name3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole
SMILESBrc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3ccc4ccccc4c3)c2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3ccncc3c2)c1
InChIInChI=1S/C55H34BrN3/c56-45-28-42(27-43(29-45)41-20-23-55-51(33-41)49-13-4-6-15-53(49)59(55)47-21-18-36-24-25-57-34-44(36)31-47)40-19-22-54-50(32-40)48-12-3-5-14-52(48)58(54)46-11-7-10-38(30-46)39-17-16-35-8-1-2-9-37(35)26-39/h1-34H
InChIKeyIORHZEROHPSCBS-UHFFFAOYSA-N
XLogP15.35
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.80
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole?
The IUPAC name of 3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole (CID 122472225) is 3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole.
What is the SMILES notation for 3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole?
The canonical SMILES for 3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole is Brc1cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3ccc4ccccc4c3)c2)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3ccncc3c2)c1.
What is the InChIKey of 3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole?
The InChIKey is IORHZEROHPSCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34BrN3/c56-45-28-42(27-43(29-45)41-20-23-55-51(33-41)49-13-4-6-15-53(49)59(55)47-21-18-36-24-25-57-34-44(36)31-47)40-19-22-54-50(32-40)48-12-3-5-14-52(48)58(54)46-11-7-10-38(30-46)39-17-16-35-8-1-2-9-37(35)26-39/h1-34H.
What are the key properties of 3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole?
3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole has a molecular weight of 816.80 g/mol, XLogP of 15.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(9-isoquinolin-7-ylcarbazol-3-yl)phenyl]-9-(3-naphthalen-2-ylphenyl)carbazole is sourced from PubChem (CID 122472225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).