[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'}

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Related Compounds

9-ethyl-3-[4-[4-[2,3,6,7-tetramethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]phenyl]carbazole;9-ethyl-3-[4-[4-[2,3,6,7-tetramethyl-10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]phenyl]carbazole
CID 161126635
9-ethyl-2-[7-(9-ethylcarbazol-2-yl)triphenylen-2-yl]carbazole
CID 141303114
9-ethyl-2-methylcarbazole
CID 19788789
3-[4-(9-ethylcarbazol-3-yl)phenyl]prop-2-enal
CID 173162246
2-[5-(9-ethylcarbazol-3-yl)-2-methylphenyl]-N-methylaniline
CID 163739218
2,3,5,6-tetrakis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 118404976
9H-carbazole;9-ethylcarbazole
CID 159391034
3-[4-[4-[2,6-bis(3-methylphenyl)-10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]phenyl]-9-ethylcarbazole;3-[4-(2,3-dimethyl-10-phenylanthracen-9-yl)phenyl]-9-ethylcarbazole
CID 160737474
2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarbonitrile
CID 139204592
9-ethyl-3-[8-[3-[8-(9-ethylcarbazol-3-yl)dibenzothiophen-2-yl]phenyl]dibenzothiophen-2-yl]carbazole
CID 58038560
[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane
CID 143123585
[10-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]boranylanthracen-9-yl]-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]borane
CID 102241957

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).