6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C28H22BNO2 — CID 140848934

IUPAC6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1ccc(N2c3ccc(C)c4c3B3c5c(cc(C)cc5Oc5c(C)ccc2c53)O4)cc1
InChIInChI=1S/C28H22BNO2/c1-15-5-9-19(10-6-15)30-20-11-7-17(3)27-24(20)29-25-21(30)12-8-18(4)28(25)32-23-14-16(2)13-22(31-27)26(23)29/h5-14H,1-4H3
InChIKeyGXFDSTBXPDKLTL-UHFFFAOYSA-N
MW415.30 g/mol
LogP5.43
Rot. Bonds1

About 6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 140848934) has the molecular formula C28H22BNO2 and a molecular weight of 415.30 g/mol. Its IUPAC name is 6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID140848934
Molecular FormulaC28H22BNO2
Molecular Weight415.30 g/mol
Exact Mass415.17
IUPAC Name6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1ccc(N2c3ccc(C)c4c3B3c5c(cc(C)cc5Oc5c(C)ccc2c53)O4)cc1
InChIInChI=1S/C28H22BNO2/c1-15-5-9-19(10-6-15)30-20-11-7-17(3)27-24(20)29-25-21(30)12-8-18(4)28(25)32-23-14-16(2)13-22(31-27)26(23)29/h5-14H,1-4H3
InChIKeyGXFDSTBXPDKLTL-UHFFFAOYSA-N
XLogP5.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.30
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene 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 6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 140848934) is 6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1ccc(N2c3ccc(C)c4c3B3c5c(cc(C)cc5Oc5c(C)ccc2c53)O4)cc1.
What is the InChIKey of 6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is GXFDSTBXPDKLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BNO2/c1-15-5-9-19(10-6-15)30-20-11-7-17(3)27-24(20)29-25-21(30)12-8-18(4)28(25)32-23-14-16(2)13-22(31-27)26(23)29/h5-14H,1-4H3.
What are the key properties of 6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 415.30 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,16-trimethyl-22-(4-methylphenyl)-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 140848934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).