11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole

C46H39BrN2 — CID 164534099

IUPAC11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1ccc3ccccc3c1n2-c1cccc(-n2c3ccc(C(C)(C)C)cc3c3ccc4ccccc4c32)c1Br
InChIInChI=1S/C46H39BrN2/c1-45(2,3)30-20-24-38-36(26-30)34-22-18-28-12-7-9-14-32(28)43(34)48(38)40-16-11-17-41(42(40)47)49-39-25-21-31(46(4,5)6)27-37(39)35-23-19-29-13-8-10-15-33(29)44(35)49/h7-27H,1-6H3
InChIKeyYKAULFNNMORBIG-UHFFFAOYSA-N
MW699.74 g/mol
LogP13.54
Rot. Bonds2

About 11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole

11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole (PubChem CID 164534099) has the molecular formula C46H39BrN2 and a molecular weight of 699.74 g/mol. Its IUPAC name is 11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole.

Molecular Properties

Compound Name11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole
PubChem CID164534099
Molecular FormulaC46H39BrN2
Molecular Weight699.74 g/mol
Exact Mass698.23
IUPAC Name11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole
SMILESCC(C)(C)c1ccc2c(c1)c1ccc3ccccc3c1n2-c1cccc(-n2c3ccc(C(C)(C)C)cc3c3ccc4ccccc4c32)c1Br
InChIInChI=1S/C46H39BrN2/c1-45(2,3)30-20-24-38-36(26-30)34-22-18-28-12-7-9-14-32(28)43(34)48(38)40-16-11-17-41(42(40)47)49-39-25-21-31(46(4,5)6)27-37(39)35-23-19-29-13-8-10-15-33(29)44(35)49/h7-27H,1-6H3
InChIKeyYKAULFNNMORBIG-UHFFFAOYSA-N
XLogP13.54
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.74
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole?
The IUPAC name of 11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole (CID 164534099) is 11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole.
What is the SMILES notation for 11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole?
The canonical SMILES for 11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole is CC(C)(C)c1ccc2c(c1)c1ccc3ccccc3c1n2-c1cccc(-n2c3ccc(C(C)(C)C)cc3c3ccc4ccccc4c32)c1Br.
What is the InChIKey of 11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole?
The InChIKey is YKAULFNNMORBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39BrN2/c1-45(2,3)30-20-24-38-36(26-30)34-22-18-28-12-7-9-14-32(28)43(34)48(38)40-16-11-17-41(42(40)47)49-39-25-21-31(46(4,5)6)27-37(39)35-23-19-29-13-8-10-15-33(29)44(35)49/h7-27H,1-6H3.
What are the key properties of 11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole?
11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole has a molecular weight of 699.74 g/mol, XLogP of 13.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-bromo-3-(8-tert-butylbenzo[a]carbazol-11-yl)phenyl]-8-tert-butylbenzo[a]carbazole is sourced from PubChem (CID 164534099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).