(3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane

C37H42BBrN2 — CID 91436955

IUPAC(3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane
SMILESCC1=CC(C)C(B(c2c(C)cc(C)c(Br)c2C)c2c(C)cc(C)c(C3=CCCN=C3)c2C)C(C)=C1c1cccnc1
InChIInChI=1S/C37H42BBrN2/c1-21-16-23(3)34(27(7)32(21)30-12-10-14-40-19-30)38(36-25(5)18-26(6)37(39)29(36)9)35-24(4)17-22(2)33(28(35)8)31-13-11-15-41-20-31/h10,12-14,16-20,23,34H,11,15H2,1-9H3
InChIKeyLSXYEKFVCKJYIS-UHFFFAOYSA-N
MW605.47 g/mol
LogP8.60
Rot. Bonds5

About (3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane

(3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane (PubChem CID 91436955) has the molecular formula C37H42BBrN2 and a molecular weight of 605.47 g/mol. Its IUPAC name is (3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane.

Molecular Properties

Compound Name(3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane
PubChem CID91436955
Molecular FormulaC37H42BBrN2
Molecular Weight605.47 g/mol
Exact Mass604.26
IUPAC Name(3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane
SMILESCC1=CC(C)C(B(c2c(C)cc(C)c(Br)c2C)c2c(C)cc(C)c(C3=CCCN=C3)c2C)C(C)=C1c1cccnc1
InChIInChI=1S/C37H42BBrN2/c1-21-16-23(3)34(27(7)32(21)30-12-10-14-40-19-30)38(36-25(5)18-26(6)37(39)29(36)9)35-24(4)17-22(2)33(28(35)8)31-13-11-15-41-20-31/h10,12-14,16-20,23,34H,11,15H2,1-9H3
InChIKeyLSXYEKFVCKJYIS-UHFFFAOYSA-N
XLogP8.60
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.47
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane with MolForge

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Related Compounds

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(NE)-N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-pyridin-4-ylpropylidene]hydroxylamine
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(NE)-N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propylidene]hydroxylamine
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(Z)-4-(4-bromophenyl)-N,N-dimethyl-4-pyridin-3-ylbut-3-en-1-amine
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cis-[3-(2-Bromo-phenyl)-3-pyridin-3-yl-allyl]-dimethyl-amine;C2H4O4
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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane?
The IUPAC name of (3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane (CID 91436955) is (3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane.
What is the SMILES notation for (3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane?
The canonical SMILES for (3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane is CC1=CC(C)C(B(c2c(C)cc(C)c(Br)c2C)c2c(C)cc(C)c(C3=CCCN=C3)c2C)C(C)=C1c1cccnc1.
What is the InChIKey of (3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane?
The InChIKey is LSXYEKFVCKJYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42BBrN2/c1-21-16-23(3)34(27(7)32(21)30-12-10-14-40-19-30)38(36-25(5)18-26(6)37(39)29(36)9)35-24(4)17-22(2)33(28(35)8)31-13-11-15-41-20-31/h10,12-14,16-20,23,34H,11,15H2,1-9H3.
What are the key properties of (3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane?
(3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane has a molecular weight of 605.47 g/mol, XLogP of 8.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane is sourced from PubChem (CID 91436955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).