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

C32H29BN2O2 — CID 90062650

IUPAC3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2c4ccn(-c5ccccc5)c4ccc2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C32H29BN2O2/c1-31(2)32(3,4)37-33(36-31)22-15-16-28-26(21-22)30-25-19-20-34(23-11-7-5-8-12-23)27(25)17-18-29(30)35(28)24-13-9-6-10-14-24/h5-21H,1-4H3
InChIKeyUOGRIHSWISSGDL-UHFFFAOYSA-N
MW484.41 g/mol
LogP7.03
Rot. Bonds3

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

3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole (PubChem CID 90062650) has the molecular formula C32H29BN2O2 and a molecular weight of 484.41 g/mol. Its IUPAC name is 3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole.

Molecular Properties

Compound Name3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole
PubChem CID90062650
Molecular FormulaC32H29BN2O2
Molecular Weight484.41 g/mol
Exact Mass484.23
IUPAC Name3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole
SMILESCC1(C)OB(c2ccc3c(c2)c2c4ccn(-c5ccccc5)c4ccc2n3-c2ccccc2)OC1(C)C
InChIInChI=1S/C32H29BN2O2/c1-31(2)32(3,4)37-33(36-31)22-15-16-28-26(21-22)30-25-19-20-34(23-11-7-5-8-12-23)27(25)17-18-29(30)35(28)24-13-9-6-10-14-24/h5-21H,1-4H3
InChIKeyUOGRIHSWISSGDL-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 3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole?
The IUPAC name of 3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole (CID 90062650) is 3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole.
What is the SMILES notation for 3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole?
The canonical SMILES for 3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole is CC1(C)OB(c2ccc3c(c2)c2c4ccn(-c5ccccc5)c4ccc2n3-c2ccccc2)OC1(C)C.
What is the InChIKey of 3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole?
The InChIKey is UOGRIHSWISSGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BN2O2/c1-31(2)32(3,4)37-33(36-31)22-15-16-28-26(21-22)30-25-19-20-34(23-11-7-5-8-12-23)27(25)17-18-29(30)35(28)24-13-9-6-10-14-24/h5-21H,1-4H3.
What are the key properties of 3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole?
3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]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 3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole is sourced from PubChem (CID 90062650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).