3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane

C79H56BBr2N5O2 — CID 157257572

IUPAC3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane
SMILESBrc1ccc2[nH]c3ccc(Br)cc3c2c1.C.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc3[nH]c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c3c2)cc1
InChIInChI=1S/C48H31N3.C18H14BNO2.C12H7Br2N.CH4/c1-5-13-45-37(9-1)38-10-2-6-14-46(38)50(45)35-23-17-31(18-24-35)33-21-27-43-41(29-33)42-30-34(22-28-44(42)49-43)32-19-25-36(26-20-32)51-47-15-7-3-11-39(47)40-12-4-8-16-48(40)51;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;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;/h1-30,49H;1-12,21-22H;1-6,15H;1H4
InChIKeyAXBLONATOLDZPY-UHFFFAOYSA-N
MW1277.97 g/mol
LogP20.80
Rot. Bonds6

About 3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane

3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane (PubChem CID 157257572) has the molecular formula C79H56BBr2N5O2 and a molecular weight of 1277.97 g/mol. Its IUPAC name is 3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane.

Molecular Properties

Compound Name3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane
PubChem CID157257572
Molecular FormulaC79H56BBr2N5O2
Molecular Weight1277.97 g/mol
Exact Mass1275.29
IUPAC Name3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane
SMILESBrc1ccc2[nH]c3ccc(Br)cc3c2c1.C.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc3[nH]c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c3c2)cc1
InChIInChI=1S/C48H31N3.C18H14BNO2.C12H7Br2N.CH4/c1-5-13-45-37(9-1)38-10-2-6-14-46(38)50(45)35-23-17-31(18-24-35)33-21-27-43-41(29-33)42-30-34(22-28-44(42)49-43)32-19-25-36(26-20-32)51-47-15-7-3-11-39(47)40-12-4-8-16-48(40)51;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;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;/h1-30,49H;1-12,21-22H;1-6,15H;1H4
InChIKeyAXBLONATOLDZPY-UHFFFAOYSA-N
XLogP20.80
TPSA86.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001277.97
LogP ≤ 520.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane?
The IUPAC name of 3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane (CID 157257572) is 3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane.
What is the SMILES notation for 3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane?
The canonical SMILES for 3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane is Brc1ccc2[nH]c3ccc(Br)cc3c2c1.C.OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc3[nH]c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c3c2)cc1.
What is the InChIKey of 3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane?
The InChIKey is AXBLONATOLDZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3.C18H14BNO2.C12H7Br2N.CH4/c1-5-13-45-37(9-1)38-10-2-6-14-46(38)50(45)35-23-17-31(18-24-35)33-21-27-43-41(29-33)42-30-34(22-28-44(42)49-43)32-19-25-36(26-20-32)51-47-15-7-3-11-39(47)40-12-4-8-16-48(40)51;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;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11;/h1-30,49H;1-12,21-22H;1-6,15H;1H4.
What are the key properties of 3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane?
3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane has a molecular weight of 1277.97 g/mol, XLogP of 20.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-carbazol-9-ylphenyl)-9H-carbazole;(4-carbazol-9-ylphenyl)boronic acid;3,6-dibromo-9H-carbazole;methane is sourced from PubChem (CID 157257572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).