9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C58H60B3BrN2O6S2 — CID 160798429

IUPAC9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)c1c3ccccc3sc1n2-c1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c2c4ccccc4sc2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C26H24BNO2S.C20H12BrNS.C12H24B2O4/c1-25(2)26(3,4)30-27(29-25)17-14-15-21-20(16-17)23-19-12-8-9-13-22(19)31-24(23)28(21)18-10-6-5-7-11-18;21-13-10-11-17-16(12-13)19-15-8-4-5-9-18(15)23-20(19)22(17)14-6-2-1-3-7-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-16H,1-4H3;1-12H;1-8H3
InChIKeySCSYSYQZAGJAJO-UHFFFAOYSA-N
MW1057.60 g/mol
LogP15.31
Rot. Bonds4

About 9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160798429) has the molecular formula C58H60B3BrN2O6S2 and a molecular weight of 1057.60 g/mol. Its IUPAC name is 9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID160798429
Molecular FormulaC58H60B3BrN2O6S2
Molecular Weight1057.60 g/mol
Exact Mass1056.34
IUPAC Name9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)c1c3ccccc3sc1n2-c1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c2c4ccccc4sc2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C26H24BNO2S.C20H12BrNS.C12H24B2O4/c1-25(2)26(3,4)30-27(29-25)17-14-15-21-20(16-17)23-19-12-8-9-13-22(19)31-24(23)28(21)18-10-6-5-7-11-18;21-13-10-11-17-16(12-13)19-15-8-4-5-9-18(15)23-20(19)22(17)14-6-2-1-3-7-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-16H,1-4H3;1-12H;1-8H3
InChIKeySCSYSYQZAGJAJO-UHFFFAOYSA-N
XLogP15.31
TPSA65.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.60
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160798429) is 9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2c(c1)c1c3ccccc3sc1n2-c1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3c(c2)c2c4ccccc4sc2n3-c2ccccc2)OC1(C)C.
What is the InChIKey of 9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is SCSYSYQZAGJAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BNO2S.C20H12BrNS.C12H24B2O4/c1-25(2)26(3,4)30-27(29-25)17-14-15-21-20(16-17)23-19-12-8-9-13-22(19)31-24(23)28(21)18-10-6-5-7-11-18;21-13-10-11-17-16(12-13)19-15-8-4-5-9-18(15)23-20(19)22(17)14-6-2-1-3-7-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-16H,1-4H3;1-12H;1-8H3.
What are the key properties of 9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1057.60 g/mol, XLogP of 15.31, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-phenyl-[1]benzothiolo[2,3-b]indole;6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 160798429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).