1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane

C73H56BBrN2O6 — CID 162140033

IUPAC1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane
SMILESBrc1ccc(Oc2ccccc2)cc1Oc1ccccc1.C.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc(Oc2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C36H25NO2.C18H14BNO2.C18H13BrO2.CH4/c1-3-11-28(12-4-1)38-30-23-24-31(36(25-30)39-29-13-5-2-6-14-29)26-19-21-27(22-20-26)37-34-17-9-7-15-32(34)33-16-8-10-18-35(33)37;21-19(22)13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;19-17-12-11-16(20-14-7-3-1-4-8-14)13-18(17)21-15-9-5-2-6-10-15;/h1-25H;1-12,21-22H;1-13H;1H4
InChIKeyZJUOUUPGZUIIHU-UHFFFAOYSA-N
MW1147.97 g/mol
LogP19.17
Rot. Bonds12

About 1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane

1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane (PubChem CID 162140033) has the molecular formula C73H56BBrN2O6 and a molecular weight of 1147.97 g/mol. Its IUPAC name is 1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane.

Molecular Properties

Compound Name1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane
PubChem CID162140033
Molecular FormulaC73H56BBrN2O6
Molecular Weight1147.97 g/mol
Exact Mass1146.34
IUPAC Name1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane
SMILESBrc1ccc(Oc2ccccc2)cc1Oc1ccccc1.C.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc(Oc2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C36H25NO2.C18H14BNO2.C18H13BrO2.CH4/c1-3-11-28(12-4-1)38-30-23-24-31(36(25-30)39-29-13-5-2-6-14-29)26-19-21-27(22-20-26)37-34-17-9-7-15-32(34)33-16-8-10-18-35(33)37;21-19(22)13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;19-17-12-11-16(20-14-7-3-1-4-8-14)13-18(17)21-15-9-5-2-6-10-15;/h1-25H;1-12,21-22H;1-13H;1H4
InChIKeyZJUOUUPGZUIIHU-UHFFFAOYSA-N
XLogP19.17
TPSA87.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.97
LogP ≤ 519.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-(4-bromophenyl)carbazole;N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]boronic acid
CID 161144938
[4-(2-triphenylen-2-ylcarbazol-9-yl)phenyl]boronic acid
CID 175054726
1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole
CID 158856828
[6-carbazol-9-yl-9-(4-methoxyphenyl)carbazol-3-yl]boronic acid
CID 140873138
1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid
CID 158167009
CID 157375884
CID 157375884
buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid
CID 145148607
3-[9-(3,5-diphenoxyphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 118220359
CID 159758534
CID 159758534
CID 167347929
CID 167347929
4-(3-bromophenyl)-2,6-diphenylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 158743913
9-[4-[2-[4-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041264

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane?
The IUPAC name of 1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane (CID 162140033) is 1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane.
What is the SMILES notation for 1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane?
The canonical SMILES for 1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane is Brc1ccc(Oc2ccccc2)cc1Oc1ccccc1.C.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc(Oc2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c(Oc3ccccc3)c2)cc1.
What is the InChIKey of 1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane?
The InChIKey is ZJUOUUPGZUIIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25NO2.C18H14BNO2.C18H13BrO2.CH4/c1-3-11-28(12-4-1)38-30-23-24-31(36(25-30)39-29-13-5-2-6-14-29)26-19-21-27(22-20-26)37-34-17-9-7-15-32(34)33-16-8-10-18-35(33)37;21-19(22)13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;19-17-12-11-16(20-14-7-3-1-4-8-14)13-18(17)21-15-9-5-2-6-10-15;/h1-25H;1-12,21-22H;1-13H;1H4.
What are the key properties of 1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane?
1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane has a molecular weight of 1147.97 g/mol, XLogP of 19.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4-diphenoxybenzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-(2,4-diphenoxyphenyl)phenyl]carbazole;methane is sourced from PubChem (CID 162140033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).