5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione

C38H28N2O6 — CID 90399565

IUPAC5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione
SMILESCOc1cc2c(cc1OC)C1=C3C(=O)N4C=C(c5ccccc5)c5cc(OC)c(OC)cc5C4=C3C(=O)N1C=C2c1ccccc1
InChIInChI=1S/C38H28N2O6/c1-43-29-15-23-25(17-31(29)45-3)35-33-34(38(42)39(35)19-27(23)21-11-7-5-8-12-21)36-26-18-32(46-4)30(44-2)16-24(26)28(20-40(36)37(33)41)22-13-9-6-10-14-22/h5-20H,1-4H3
InChIKeyKAEWIOQNCQVFTG-UHFFFAOYSA-N
MW608.65 g/mol
LogP6.33
Rot. Bonds6

About 5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione

5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione (PubChem CID 90399565) has the molecular formula C38H28N2O6 and a molecular weight of 608.65 g/mol. Its IUPAC name is 5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione.

Molecular Properties

Compound Name5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione
PubChem CID90399565
Molecular FormulaC38H28N2O6
Molecular Weight608.65 g/mol
Exact Mass608.19
IUPAC Name5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione
SMILESCOc1cc2c(cc1OC)C1=C3C(=O)N4C=C(c5ccccc5)c5cc(OC)c(OC)cc5C4=C3C(=O)N1C=C2c1ccccc1
InChIInChI=1S/C38H28N2O6/c1-43-29-15-23-25(17-31(29)45-3)35-33-34(38(42)39(35)19-27(23)21-11-7-5-8-12-21)36-26-18-32(46-4)30(44-2)16-24(26)28(20-40(36)37(33)41)22-13-9-6-10-14-22/h5-20H,1-4H3
InChIKeyKAEWIOQNCQVFTG-UHFFFAOYSA-N
XLogP6.33
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

Analyze 5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione?
The IUPAC name of 5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione (CID 90399565) is 5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione.
What is the SMILES notation for 5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione?
The canonical SMILES for 5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione is COc1cc2c(cc1OC)C1=C3C(=O)N4C=C(c5ccccc5)c5cc(OC)c(OC)cc5C4=C3C(=O)N1C=C2c1ccccc1.
What is the InChIKey of 5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione?
The InChIKey is KAEWIOQNCQVFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O6/c1-43-29-15-23-25(17-31(29)45-3)35-33-34(38(42)39(35)19-27(23)21-11-7-5-8-12-21)36-26-18-32(46-4)30(44-2)16-24(26)28(20-40(36)37(33)41)22-13-9-6-10-14-22/h5-20H,1-4H3.
What are the key properties of 5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione?
5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione has a molecular weight of 608.65 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,17,18-tetramethoxy-9,21-diphenyl-11,23-diazahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1,3,5,7,9,13,15,17,19,21-decaene-12,24-dione is sourced from PubChem (CID 90399565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).