[5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane

C36H37BN2 — CID 102288178

IUPAC[5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCCn1c2ccccc2c2cc(-c3ccc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)[nH]3)ccc21
InChIInChI=1S/C36H37BN2/c1-8-39-32-12-10-9-11-29(32)30-21-28(13-15-33(30)39)31-14-16-34(38-31)37(35-24(4)17-22(2)18-25(35)5)36-26(6)19-23(3)20-27(36)7/h9-21,38H,8H2,1-7H3
InChIKeyMEBIVTLCKIHYBT-UHFFFAOYSA-N
MW508.52 g/mol
LogP7.18
Rot. Bonds5

About [5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane

[5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 102288178) has the molecular formula C36H37BN2 and a molecular weight of 508.52 g/mol. Its IUPAC name is [5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID102288178
Molecular FormulaC36H37BN2
Molecular Weight508.52 g/mol
Exact Mass508.30
IUPAC Name[5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCCn1c2ccccc2c2cc(-c3ccc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)[nH]3)ccc21
InChIInChI=1S/C36H37BN2/c1-8-39-32-12-10-9-11-29(32)30-21-28(13-15-33(30)39)31-14-16-34(38-31)37(35-24(4)17-22(2)18-25(35)5)36-26(6)19-23(3)20-27(36)7/h9-21,38H,8H2,1-7H3
InChIKeyMEBIVTLCKIHYBT-UHFFFAOYSA-N
XLogP7.18
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane (CID 102288178) is [5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane is CCn1c2ccccc2c2cc(-c3ccc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)[nH]3)ccc21.
What is the InChIKey of [5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is MEBIVTLCKIHYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37BN2/c1-8-39-32-12-10-9-11-29(32)30-21-28(13-15-33(30)39)31-14-16-34(38-31)37(35-24(4)17-22(2)18-25(35)5)36-26(6)19-23(3)20-27(36)7/h9-21,38H,8H2,1-7H3.
What are the key properties of [5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane?
[5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 508.52 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(9-ethylcarbazol-3-yl)-1H-pyrrol-2-yl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 102288178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).