4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole

C59H36BrN3 — CID 118289378

IUPAC4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole
SMILESBrc1cccc(-c2cc(-c3cccc4c3c3ccc5ccccc5c3n4-c3cccc4ncccc34)cc(-c3cccc4c5cc6ccccc6cc5n(-c5ccccc5)c34)c2)c1
InChIInChI=1S/C59H36BrN3/c60-44-17-8-16-38(34-44)41-31-42(33-43(32-41)48-22-9-23-49-52-35-39-14-4-5-15-40(39)36-56(52)62(58(48)49)45-18-2-1-3-19-45)46-21-10-27-55-57(46)51-29-28-37-13-6-7-20-47(37)59(51)63(55)54-26-11-25-53-50(54)24-12-30-61-53/h1-36H
InChIKeyJUZWABJUMNBTCB-UHFFFAOYSA-N
MW866.86 g/mol
LogP16.50
Rot. Bonds5

About 4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole

4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole (PubChem CID 118289378) has the molecular formula C59H36BrN3 and a molecular weight of 866.86 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole.

Molecular Properties

Compound Name4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole
PubChem CID118289378
Molecular FormulaC59H36BrN3
Molecular Weight866.86 g/mol
Exact Mass865.21
IUPAC Name4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole
SMILESBrc1cccc(-c2cc(-c3cccc4c3c3ccc5ccccc5c3n4-c3cccc4ncccc34)cc(-c3cccc4c5cc6ccccc6cc5n(-c5ccccc5)c34)c2)c1
InChIInChI=1S/C59H36BrN3/c60-44-17-8-16-38(34-44)41-31-42(33-43(32-41)48-22-9-23-49-52-35-39-14-4-5-15-40(39)36-56(52)62(58(48)49)45-18-2-1-3-19-45)46-21-10-27-55-57(46)51-29-28-37-13-6-7-20-47(37)59(51)63(55)54-26-11-25-53-50(54)24-12-30-61-53/h1-36H
InChIKeyJUZWABJUMNBTCB-UHFFFAOYSA-N
XLogP16.50
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.86
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole?
The IUPAC name of 4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole (CID 118289378) is 4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole.
What is the SMILES notation for 4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole?
The canonical SMILES for 4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole is Brc1cccc(-c2cc(-c3cccc4c3c3ccc5ccccc5c3n4-c3cccc4ncccc34)cc(-c3cccc4c5cc6ccccc6cc5n(-c5ccccc5)c34)c2)c1.
What is the InChIKey of 4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole?
The InChIKey is JUZWABJUMNBTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36BrN3/c60-44-17-8-16-38(34-44)41-31-42(33-43(32-41)48-22-9-23-49-52-35-39-14-4-5-15-40(39)36-56(52)62(58(48)49)45-18-2-1-3-19-45)46-21-10-27-55-57(46)51-29-28-37-13-6-7-20-47(37)59(51)63(55)54-26-11-25-53-50(54)24-12-30-61-53/h1-36H.
What are the key properties of 4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole?
4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole has a molecular weight of 866.86 g/mol, XLogP of 16.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromophenyl)-5-(11-quinolin-5-ylbenzo[a]carbazol-7-yl)phenyl]-5-phenylbenzo[b]carbazole is sourced from PubChem (CID 118289378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).