5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

C37H24BNO4 — CID 159616568

IUPAC5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1cc(Oc4ccccc4)cc4c1B3c1c(cc(Oc3ccccc3)cc1O4)O2
InChIInChI=1S/C37H24BNO4/c1-23-17-29-35-31(18-23)42-33-21-28(41-26-15-9-4-10-16-26)22-34-37(33)38(35)36-30(39(29)24-11-5-2-6-12-24)19-27(20-32(36)43-34)40-25-13-7-3-8-14-25/h2-22H,1H3
InChIKeyYGDIVLCBMBNXCW-UHFFFAOYSA-N
MW557.41 g/mol
LogP8.09
Rot. Bonds5

About 5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 159616568) has the molecular formula C37H24BNO4 and a molecular weight of 557.41 g/mol. Its IUPAC name is 5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID159616568
Molecular FormulaC37H24BNO4
Molecular Weight557.41 g/mol
Exact Mass557.18
IUPAC Name5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1cc(Oc4ccccc4)cc4c1B3c1c(cc(Oc3ccccc3)cc1O4)O2
InChIInChI=1S/C37H24BNO4/c1-23-17-29-35-31(18-23)42-33-21-28(41-26-15-9-4-10-16-26)22-34-37(33)38(35)36-30(39(29)24-11-5-2-6-12-24)19-27(20-32(36)43-34)40-25-13-7-3-8-14-25/h2-22H,1H3
InChIKeyYGDIVLCBMBNXCW-UHFFFAOYSA-N
XLogP8.09
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.41
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-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 5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 159616568) is 5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is Cc1cc2c3c(c1)N(c1ccccc1)c1cc(Oc4ccccc4)cc4c1B3c1c(cc(Oc3ccccc3)cc1O4)O2.
What is the InChIKey of 5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is YGDIVLCBMBNXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24BNO4/c1-23-17-29-35-31(18-23)42-33-21-28(41-26-15-9-4-10-16-26)22-34-37(33)38(35)36-30(39(29)24-11-5-2-6-12-24)19-27(20-32(36)43-34)40-25-13-7-3-8-14-25/h2-22H,1H3.
What are the key properties of 5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 557.41 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-11,17-diphenoxy-22-phenyl-8,14-dioxa-22-aza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 159616568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).