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

C42H41B2N2O4+ — CID 123791858

IUPAC5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole
SMILES[CH2+]C1(C)OB(c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)OC1(C)C
InChIInChI=1S/C42H41B2N2O4/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,1H2,2-8H3/q+1
InChIKeyFAESBYYHQJWNOM-UHFFFAOYSA-N
MW659.42 g/mol
LogP8.29
Rot. Bonds4

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

5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole (PubChem CID 123791858) has the molecular formula C42H41B2N2O4+ and a molecular weight of 659.42 g/mol. Its IUPAC name is 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole.

Molecular Properties

Compound Name5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole
PubChem CID123791858
Molecular FormulaC42H41B2N2O4+
Molecular Weight659.42 g/mol
Exact Mass659.32
IUPAC Name5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole
SMILES[CH2+]C1(C)OB(c2cccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)OC1(C)C
InChIInChI=1S/C42H41B2N2O4/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,1H2,2-8H3/q+1
InChIKeyFAESBYYHQJWNOM-UHFFFAOYSA-N
XLogP8.29
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.42
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole with MolForge

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Related Compounds

Tris(4-carbazoyl-9-ylphenyl)amine
CID 9962045
9-n-Octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 11318555
9-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9H-carbazole
CID 11850073
9-Phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 12177223
3,3'-Di(9H-carbazol-9-yl)-1,1'-biphenyl
CID 23386664
9-(Heptadecan-9-yl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 51341870
9-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9H-carbazole
CID 58690899
9-(2-Ethylhexyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 68026140
9-(3-(9H-carbazol-9-yl)phenyl)-9H-3,9'-bicarbazole
CID 117957864
Dihydroboranthrene
CID 132452086
9-Phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 57415695
4,4'-Bis(4-(9H-carbazol-9-yl)styryl)-1,1'-biphenyl
CID 57603892

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole?
The IUPAC name of 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole (CID 123791858) is 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole.
What is the SMILES notation for 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole?
The canonical SMILES for 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole is [CH2+]C1(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-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole?
The InChIKey is FAESBYYHQJWNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41B2N2O4/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,1H2,2-8H3/q+1.
What are the key properties of 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole?
5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole has a molecular weight of 659.42 g/mol, XLogP of 8.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11-[3-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole is sourced from PubChem (CID 123791858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).