10,11,12-trimethoxy-22-(4-methoxyphenyl)-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

C28H22BNO6 — CID 171591041

IUPAC10,11,12-trimethoxy-22-(4-methoxyphenyl)-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
SMILESCOc1ccc(N2c3cccc4c3B3c5c(cccc52)Oc2c(OC)c(OC)c(OC)c(c23)O4)cc1
InChIInChI=1S/C28H22BNO6/c1-31-16-13-11-15(12-14-16)30-17-7-5-9-19-21(17)29-22-18(30)8-6-10-20(22)36-25-23(29)24(35-19)26(32-2)28(34-4)27(25)33-3/h5-14H,1-4H3
InChIKeyKMDKBNMMTSCHDV-UHFFFAOYSA-N
MW479.30 g/mol
LogP4.23
Rot. Bonds5

About 10,11,12-trimethoxy-22-(4-methoxyphenyl)-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

10,11,12-trimethoxy-22-(4-methoxyphenyl)-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 171591041) has the molecular formula C28H22BNO6 and a molecular weight of 479.30 g/mol. Its IUPAC name is 10,11,12-trimethoxy-22-(4-methoxyphenyl)-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 Name10,11,12-trimethoxy-22-(4-methoxyphenyl)-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 CID171591041
Molecular FormulaC28H22BNO6
Molecular Weight479.30 g/mol
Exact Mass479.15
IUPAC Name10,11,12-trimethoxy-22-(4-methoxyphenyl)-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
SMILESCOc1ccc(N2c3cccc4c3B3c5c(cccc52)Oc2c(OC)c(OC)c(OC)c(c23)O4)cc1
InChIInChI=1S/C28H22BNO6/c1-31-16-13-11-15(12-14-16)30-17-7-5-9-19-21(17)29-22-18(30)8-6-10-20(22)36-25-23(29)24(35-19)26(32-2)28(34-4)27(25)33-3/h5-14H,1-4H3
InChIKeyKMDKBNMMTSCHDV-UHFFFAOYSA-N
XLogP4.23
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.30
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10,11,12-trimethoxy-22-(4-methoxyphenyl)-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

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Frequently Asked Questions

What is the IUPAC name of 10,11,12-trimethoxy-22-(4-methoxyphenyl)-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 10,11,12-trimethoxy-22-(4-methoxyphenyl)-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 171591041) is 10,11,12-trimethoxy-22-(4-methoxyphenyl)-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 10,11,12-trimethoxy-22-(4-methoxyphenyl)-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 10,11,12-trimethoxy-22-(4-methoxyphenyl)-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 COc1ccc(N2c3cccc4c3B3c5c(cccc52)Oc2c(OC)c(OC)c(OC)c(c23)O4)cc1.
What is the InChIKey of 10,11,12-trimethoxy-22-(4-methoxyphenyl)-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 KMDKBNMMTSCHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BNO6/c1-31-16-13-11-15(12-14-16)30-17-7-5-9-19-21(17)29-22-18(30)8-6-10-20(22)36-25-23(29)24(35-19)26(32-2)28(34-4)27(25)33-3/h5-14H,1-4H3.
What are the key properties of 10,11,12-trimethoxy-22-(4-methoxyphenyl)-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?
10,11,12-trimethoxy-22-(4-methoxyphenyl)-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 479.30 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11,12-trimethoxy-22-(4-methoxyphenyl)-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 171591041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).