8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene

C46H54B2N2 — CID 101401202

IUPAC8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene
SMILESCCCCc1ccc2c(c1)B(c1c(C)cc(C)cc1C)c1cc3c(cc1N2C)N(C)c1ccc(CCCC)cc1B3c1c(C)cc(C)cc1C
InChIInChI=1S/C46H54B2N2/c1-11-13-15-35-17-19-41-37(25-35)47(45-31(5)21-29(3)22-32(45)6)39-27-40-44(28-43(39)49(41)9)50(10)42-20-18-36(16-14-12-2)26-38(42)48(40)46-33(7)23-30(4)24-34(46)8/h17-28H,11-16H2,1-10H3
InChIKeyKFZHAMCOUNZQTH-UHFFFAOYSA-N
MW656.58 g/mol
LogP7.42
Rot. Bonds8

About 8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene

8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene (PubChem CID 101401202) has the molecular formula C46H54B2N2 and a molecular weight of 656.58 g/mol. Its IUPAC name is 8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene.

Molecular Properties

Compound Name8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene
PubChem CID101401202
Molecular FormulaC46H54B2N2
Molecular Weight656.58 g/mol
Exact Mass656.45
IUPAC Name8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene
SMILESCCCCc1ccc2c(c1)B(c1c(C)cc(C)cc1C)c1cc3c(cc1N2C)N(C)c1ccc(CCCC)cc1B3c1c(C)cc(C)cc1C
InChIInChI=1S/C46H54B2N2/c1-11-13-15-35-17-19-41-37(25-35)47(45-31(5)21-29(3)22-32(45)6)39-27-40-44(28-43(39)49(41)9)50(10)42-20-18-36(16-14-12-2)26-38(42)48(40)46-33(7)23-30(4)24-34(46)8/h17-28H,11-16H2,1-10H3
InChIKeyKFZHAMCOUNZQTH-UHFFFAOYSA-N
XLogP7.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.58
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene?
The IUPAC name of 8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene (CID 101401202) is 8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene.
What is the SMILES notation for 8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene?
The canonical SMILES for 8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene is CCCCc1ccc2c(c1)B(c1c(C)cc(C)cc1C)c1cc3c(cc1N2C)N(C)c1ccc(CCCC)cc1B3c1c(C)cc(C)cc1C.
What is the InChIKey of 8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene?
The InChIKey is KFZHAMCOUNZQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54B2N2/c1-11-13-15-35-17-19-41-37(25-35)47(45-31(5)21-29(3)22-32(45)6)39-27-40-44(28-43(39)49(41)9)50(10)42-20-18-36(16-14-12-2)26-38(42)48(40)46-33(7)23-30(4)24-34(46)8/h17-28H,11-16H2,1-10H3.
What are the key properties of 8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene?
8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene has a molecular weight of 656.58 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,18-dibutyl-4,22-dimethyl-11,15-bis(2,4,6-trimethylphenyl)-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5(10),6,8,12,16(21),17,19-nonaene is sourced from PubChem (CID 101401202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).