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

C41H38B2N2O4 — CID 89295968

IUPAC5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-11-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole
SMILESC=C1OB(c2ccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C
InChIInChI=1S/C41H38B2N2O4/c1-26-39(2,3)47-42(46-26)27-16-20-29(21-17-27)44-35-14-10-8-12-31(35)33-25-38-34(24-37(33)44)32-13-9-11-15-36(32)45(38)30-22-18-28(19-23-30)43-48-40(4,5)41(6,7)49-43/h8-25H,1H2,2-7H3
InChIKeyVDCRKYBVCUNJML-UHFFFAOYSA-N
MW644.39 g/mol
LogP8.21
Rot. Bonds4

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

5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-11-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole (PubChem CID 89295968) has the molecular formula C41H38B2N2O4 and a molecular weight of 644.39 g/mol. Its IUPAC name is 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-11-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole.

Molecular Properties

Compound Name5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-11-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole
PubChem CID89295968
Molecular FormulaC41H38B2N2O4
Molecular Weight644.39 g/mol
Exact Mass644.30
IUPAC Name5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-11-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole
SMILESC=C1OB(c2ccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C
InChIInChI=1S/C41H38B2N2O4/c1-26-39(2,3)47-42(46-26)27-16-20-29(21-17-27)44-35-14-10-8-12-31(35)33-25-38-34(24-37(33)44)32-13-9-11-15-36(32)45(38)30-22-18-28(19-23-30)43-48-40(4,5)41(6,7)49-43/h8-25H,1H2,2-7H3
InChIKeyVDCRKYBVCUNJML-UHFFFAOYSA-N
XLogP8.21
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.39
LogP ≤ 58.21
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-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-11-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole?
The IUPAC name of 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-11-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole (CID 89295968) is 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-11-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole.
What is the SMILES notation for 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-11-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole?
The canonical SMILES for 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-11-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole is C=C1OB(c2ccc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C.
What is the InChIKey of 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-11-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole?
The InChIKey is VDCRKYBVCUNJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38B2N2O4/c1-26-39(2,3)47-42(46-26)27-16-20-29(21-17-27)44-35-14-10-8-12-31(35)33-25-38-34(24-37(33)44)32-13-9-11-15-36(32)45(38)30-22-18-28(19-23-30)43-48-40(4,5)41(6,7)49-43/h8-25H,1H2,2-7H3.
What are the key properties of 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-11-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole?
5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-11-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole has a molecular weight of 644.39 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-11-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazole is sourced from PubChem (CID 89295968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).