1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole

C64H48BBrN2O2 — CID 158856828

IUPAC1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole
SMILESBrc1ccc(/C=C/c2ccccc2)cc1.C(=C/c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1)\c1ccccc1.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C32H23N.C18H14BNO2.C14H11Br/c1-2-8-24(9-3-1)14-15-25-16-18-26(19-17-25)27-20-22-28(23-21-27)33-31-12-6-4-10-29(31)30-11-5-7-13-32(30)33;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;15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-23H;1-12,21-22H;1-11H/b15-14+;;7-6+
InChIKeyJADUQWODGGZZMS-NSQGKGOESA-N
MW967.82 g/mol
LogP15.70
Rot. Bonds8

About 1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole

1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole (PubChem CID 158856828) has the molecular formula C64H48BBrN2O2 and a molecular weight of 967.82 g/mol. Its IUPAC name is 1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole.

Molecular Properties

Compound Name1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole
PubChem CID158856828
Molecular FormulaC64H48BBrN2O2
Molecular Weight967.82 g/mol
Exact Mass966.30
IUPAC Name1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole
SMILESBrc1ccc(/C=C/c2ccccc2)cc1.C(=C/c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1)\c1ccccc1.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C32H23N.C18H14BNO2.C14H11Br/c1-2-8-24(9-3-1)14-15-25-16-18-26(19-17-25)27-20-22-28(23-21-27)33-31-12-6-4-10-29(31)30-11-5-7-13-32(30)33;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;15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-23H;1-12,21-22H;1-11H/b15-14+;;7-6+
InChIKeyJADUQWODGGZZMS-NSQGKGOESA-N
XLogP15.70
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.82
LogP ≤ 515.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 161144938
1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid
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CID 158427780
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole?
The IUPAC name of 1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole (CID 158856828) is 1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole.
What is the SMILES notation for 1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole?
The canonical SMILES for 1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole is Brc1ccc(/C=C/c2ccccc2)cc1.C(=C/c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1)\c1ccccc1.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole?
The InChIKey is JADUQWODGGZZMS-NSQGKGOESA-N. The full InChI is InChI=1S/C32H23N.C18H14BNO2.C14H11Br/c1-2-8-24(9-3-1)14-15-25-16-18-26(19-17-25)27-20-22-28(23-21-27)33-31-12-6-4-10-29(31)30-11-5-7-13-32(30)33;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;15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-23H;1-12,21-22H;1-11H/b15-14+;;7-6+.
What are the key properties of 1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole?
1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole has a molecular weight of 967.82 g/mol, XLogP of 15.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-2-phenylethenyl]benzene;(4-carbazol-9-ylphenyl)boronic acid;9-[4-[4-[(E)-2-phenylethenyl]phenyl]phenyl]carbazole is sourced from PubChem (CID 158856828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).