[4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane

C34H37BN2 — CID 102232378

IUPAC[4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(C(C)(c3ccc[nH]3)c3ccc[nH]3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C34H37BN2/c1-22-18-24(3)32(25(4)19-22)35(33-26(5)20-23(2)21-27(33)6)29-14-12-28(13-15-29)34(7,30-10-8-16-36-30)31-11-9-17-37-31/h8-21,36-37H,1-7H3
InChIKeyGJWJPDQGZGNCPA-UHFFFAOYSA-N
MW484.50 g/mol
LogP6.06
Rot. Bonds6

About [4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane

[4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 102232378) has the molecular formula C34H37BN2 and a molecular weight of 484.50 g/mol. Its IUPAC name is [4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID102232378
Molecular FormulaC34H37BN2
Molecular Weight484.50 g/mol
Exact Mass484.30
IUPAC Name[4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(C(C)(c3ccc[nH]3)c3ccc[nH]3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C34H37BN2/c1-22-18-24(3)32(25(4)19-22)35(33-26(5)20-23(2)21-27(33)6)29-14-12-28(13-15-29)34(7,30-10-8-16-36-30)31-11-9-17-37-31/h8-21,36-37H,1-7H3
InChIKeyGJWJPDQGZGNCPA-UHFFFAOYSA-N
XLogP6.06
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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 [4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 102232378) is [4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc(C(C)(c3ccc[nH]3)c3ccc[nH]3)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is GJWJPDQGZGNCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37BN2/c1-22-18-24(3)32(25(4)19-22)35(33-26(5)20-23(2)21-27(33)6)29-14-12-28(13-15-29)34(7,30-10-8-16-36-30)31-11-9-17-37-31/h8-21,36-37H,1-7H3.
What are the key properties of [4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
[4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 484.50 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1-bis(1H-pyrrol-2-yl)ethyl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 102232378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).