3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid

C61H38BBr2F3N2O7S — CID 164986244

IUPAC3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid
SMILESBrc1ccc2oc3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3c2c1.O=S(=O)(Oc1cccc2oc3ccc(Br)cc3c12)C(F)(F)F.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C30H18BrNO.C18H14BNO2.C13H6BrF3O4S/c31-20-14-16-28-25(18-20)30-22(10-6-12-29(30)33-28)19-13-15-27-24(17-19)23-9-4-5-11-26(23)32(27)21-7-2-1-3-8-21;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;14-7-4-5-9-8(6-7)12-10(20-9)2-1-3-11(12)21-22(18,19)13(15,16)17/h1-18H;1-12,21-22H;1-6H
InChIKeyGEWCYLKVFALNSP-UHFFFAOYSA-N
MW1170.66 g/mol
LogP16.15
Rot. Bonds6

About 3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid

3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid (PubChem CID 164986244) has the molecular formula C61H38BBr2F3N2O7S and a molecular weight of 1170.66 g/mol. Its IUPAC name is 3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid.

Molecular Properties

Compound Name3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid
PubChem CID164986244
Molecular FormulaC61H38BBr2F3N2O7S
Molecular Weight1170.66 g/mol
Exact Mass1168.08
IUPAC Name3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid
SMILESBrc1ccc2oc3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3c2c1.O=S(=O)(Oc1cccc2oc3ccc(Br)cc3c12)C(F)(F)F.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C30H18BrNO.C18H14BNO2.C13H6BrF3O4S/c31-20-14-16-28-25(18-20)30-22(10-6-12-29(30)33-28)19-13-15-27-24(17-19)23-9-4-5-11-26(23)32(27)21-7-2-1-3-8-21;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;14-7-4-5-9-8(6-7)12-10(20-9)2-1-3-11(12)21-22(18,19)13(15,16)17/h1-18H;1-12,21-22H;1-6H
InChIKeyGEWCYLKVFALNSP-UHFFFAOYSA-N
XLogP16.15
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.66
LogP ≤ 516.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid?
The IUPAC name of 3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid (CID 164986244) is 3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid.
What is the SMILES notation for 3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid?
The canonical SMILES for 3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid is Brc1ccc2oc3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3c2c1.O=S(=O)(Oc1cccc2oc3ccc(Br)cc3c12)C(F)(F)F.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid?
The InChIKey is GEWCYLKVFALNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrNO.C18H14BNO2.C13H6BrF3O4S/c31-20-14-16-28-25(18-20)30-22(10-6-12-29(30)33-28)19-13-15-27-24(17-19)23-9-4-5-11-26(23)32(27)21-7-2-1-3-8-21;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;14-7-4-5-9-8(6-7)12-10(20-9)2-1-3-11(12)21-22(18,19)13(15,16)17/h1-18H;1-12,21-22H;1-6H.
What are the key properties of 3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid?
3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid has a molecular weight of 1170.66 g/mol, XLogP of 16.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromodibenzofuran-1-yl)-9-phenylcarbazole;(8-bromodibenzofuran-1-yl) trifluoromethanesulfonate;(9-phenylcarbazol-3-yl)boronic acid is sourced from PubChem (CID 164986244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).