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

C38H33BN2O2 — CID 90062728

IUPAC3-phenyl-6-(3-phenylphenyl)-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-c2cccc(-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C38H33BN2O2/c1-37(2)38(3,4)43-39(42-37)28-18-19-34-32(25-28)36-31-22-23-40(29-15-9-6-10-16-29)33(31)20-21-35(36)41(34)30-17-11-14-27(24-30)26-12-7-5-8-13-26/h5-25H,1-4H3
InChIKeyPIETXEGTVALLBX-UHFFFAOYSA-N
MW560.51 g/mol
LogP8.69
Rot. Bonds4

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

3-phenyl-6-(3-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole (PubChem CID 90062728) has the molecular formula C38H33BN2O2 and a molecular weight of 560.51 g/mol. Its IUPAC name is 3-phenyl-6-(3-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole.

Molecular Properties

Compound Name3-phenyl-6-(3-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole
PubChem CID90062728
Molecular FormulaC38H33BN2O2
Molecular Weight560.51 g/mol
Exact Mass560.26
IUPAC Name3-phenyl-6-(3-phenylphenyl)-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-c2cccc(-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C38H33BN2O2/c1-37(2)38(3,4)43-39(42-37)28-18-19-34-32(25-28)36-31-22-23-40(29-15-9-6-10-16-29)33(31)20-21-35(36)41(34)30-17-11-14-27(24-30)26-12-7-5-8-13-26/h5-25H,1-4H3
InChIKeyPIETXEGTVALLBX-UHFFFAOYSA-N
XLogP8.69
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 58.69
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-phenyl-6-(3-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole?
The IUPAC name of 3-phenyl-6-(3-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole (CID 90062728) is 3-phenyl-6-(3-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole.
What is the SMILES notation for 3-phenyl-6-(3-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole?
The canonical SMILES for 3-phenyl-6-(3-phenylphenyl)-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-c2cccc(-c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 3-phenyl-6-(3-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole?
The InChIKey is PIETXEGTVALLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33BN2O2/c1-37(2)38(3,4)43-39(42-37)28-18-19-34-32(25-28)36-31-22-23-40(29-15-9-6-10-16-29)33(31)20-21-35(36)41(34)30-17-11-14-27(24-30)26-12-7-5-8-13-26/h5-25H,1-4H3.
What are the key properties of 3-phenyl-6-(3-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole?
3-phenyl-6-(3-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole has a molecular weight of 560.51 g/mol, XLogP of 8.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-(3-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole is sourced from PubChem (CID 90062728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).