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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Related Compounds

5-(3-benzo[a]carbazol-11-yl-2-bromophenyl)benzo[b]carbazole
CID 164534086
7-(3-benzo[a]carbazol-11-yl-2-bromophenyl)benzo[c]carbazole
CID 164534080
9-bromo-2-tert-butylanthracene
CID 23148611
9-[2-bromo-3-[2-(2,6-dimethylphenyl)benzimidazol-1-yl]phenyl]-3,6-ditert-butylcarbazole
CID 155244081
11-(4-tert-butylphenyl)benzo[a]carbazole;7-(4-tert-butylphenyl)benzo[c]carbazole;bis(9-(4-tert-butylphenyl)carbazole);2-(3-tert-butylphenyl)-9-phenylcarbazole;3-(3-tert-butylphenyl)-9-phenylcarbazole
CID 158107015
9-[2-bromo-5-(3,6-ditert-butylcarbazol-9-yl)-4-pyren-1-ylphenyl]-3,6-ditert-butylcarbazole
CID 177290011
1-N,3-N-bis(6-tert-butyl-9-naphthalen-1-ylcarbazol-3-yl)-3-N-naphthalen-1-yl-1-N-phenylbenzene-1,3-diamine
CID 88673327
6-tert-butyl-12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 129086390
11-phenyl-8-(11-phenylbenzo[a]carbazol-8-yl)naphtho[2,1-a]carbazole
CID 130233283
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
3-N,6-N-bis(6-tert-butyl-9-phenylcarbazol-3-yl)-3-N,6-N-dinaphthalen-1-yl-9-phenylcarbazole-3,6-diamine
CID 59132897
10,18-bis(3,6-ditert-butylcarbazol-9-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene
CID 146376598

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).