5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole

C42H42B2N2O4 — CID 90085364

IUPAC5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole
SMILESCC1(C)OB(c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)OC1(C)C
InChIInChI=1S/C42H42B2N2O4/c1-39(2)40(3,4)48-43(47-39)27-15-13-17-29(23-27)45-35-21-11-9-19-31(35)33-26-38-34(25-37(33)45)32-20-10-12-22-36(32)46(38)30-18-14-16-28(24-30)44-49-41(5,6)42(7,8)50-44/h9-26H,1-8H3
InChIKeyYYOFCJRXHNMMKX-UHFFFAOYSA-N
MW660.43 g/mol
LogP8.48
Rot. Bonds4

About 5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole

5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole (PubChem CID 90085364) has the molecular formula C42H42B2N2O4 and a molecular weight of 660.43 g/mol. Its IUPAC name is 5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole.

Molecular Properties

Compound Name5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole
PubChem CID90085364
Molecular FormulaC42H42B2N2O4
Molecular Weight660.43 g/mol
Exact Mass660.33
IUPAC Name5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole
SMILESCC1(C)OB(c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)OC1(C)C
InChIInChI=1S/C42H42B2N2O4/c1-39(2)40(3,4)48-43(47-39)27-15-13-17-29(23-27)45-35-21-11-9-19-31(35)33-26-38-34(25-37(33)45)32-20-10-12-22-36(32)46(38)30-18-14-16-28(24-30)44-49-41(5,6)42(7,8)50-44/h9-26H,1-8H3
InChIKeyYYOFCJRXHNMMKX-UHFFFAOYSA-N
XLogP8.48
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.43
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole?
The IUPAC name of 5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole (CID 90085364) is 5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole.
What is the SMILES notation for 5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole?
The canonical SMILES for 5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole is CC1(C)OB(c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)OC1(C)C.
What is the InChIKey of 5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole?
The InChIKey is YYOFCJRXHNMMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42B2N2O4/c1-39(2)40(3,4)48-43(47-39)27-15-13-17-29(23-27)45-35-21-11-9-19-31(35)33-26-38-34(25-37(33)45)32-20-10-12-22-36(32)46(38)30-18-14-16-28(24-30)44-49-41(5,6)42(7,8)50-44/h9-26H,1-8H3.
What are the key properties of 5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole?
5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole has a molecular weight of 660.43 g/mol, XLogP of 8.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole is sourced from PubChem (CID 90085364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).