3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole

C32H29BN2O2 — CID 90062511

IUPAC3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2cc4c(ccn4-c4ccccc4)cc2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C32H29BN2O2/c1-31(2)32(3,4)37-33(36-31)23-15-16-28-26(20-23)27-21-29-22(17-18-34(29)24-11-7-5-8-12-24)19-30(27)35(28)25-13-9-6-10-14-25/h5-21H,1-4H3
InChIKeyGKLFXBDOSFWEAC-UHFFFAOYSA-N
MW484.41 g/mol
LogP7.03
Rot. Bonds3

About 3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole

3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole (PubChem CID 90062511) has the molecular formula C32H29BN2O2 and a molecular weight of 484.41 g/mol. Its IUPAC name is 3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole.

Molecular Properties

Compound Name3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole
PubChem CID90062511
Molecular FormulaC32H29BN2O2
Molecular Weight484.41 g/mol
Exact Mass484.23
IUPAC Name3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2cc4c(ccn4-c4ccccc4)cc2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C32H29BN2O2/c1-31(2)32(3,4)37-33(36-31)23-15-16-28-26(20-23)27-21-29-22(17-18-34(29)24-11-7-5-8-12-24)19-30(27)35(28)25-13-9-6-10-14-25/h5-21H,1-4H3
InChIKeyGKLFXBDOSFWEAC-UHFFFAOYSA-N
XLogP7.03
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.41
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole?
The IUPAC name of 3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole (CID 90062511) is 3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole.
What is the SMILES notation for 3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole?
The canonical SMILES for 3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole is CC1(C)OB(c2ccc3c(c2)c2cc4c(ccn4-c4ccccc4)cc2n3-c2ccccc2)OC1(C)C.
What is the InChIKey of 3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole?
The InChIKey is GKLFXBDOSFWEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BN2O2/c1-31(2)32(3,4)37-33(36-31)23-15-16-28-26(20-23)27-21-29-22(17-18-34(29)24-11-7-5-8-12-24)19-30(27)35(28)25-13-9-6-10-14-25/h5-21H,1-4H3.
What are the key properties of 3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole?
3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole has a molecular weight of 484.41 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole is sourced from PubChem (CID 90062511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).