21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

C41H37NO5 — CID 168851638

IUPAC21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
SMILES[C-]#[N+]c1ccc2c(c1)C(CC)(CC)c1c3c(c4cc(OC)c(OC)cc4c1-2)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C3
InChIInChI=1S/C41H37NO5/c1-8-40(9-2)34-22-27(42-3)14-19-30(34)37-32-23-35(45-6)36(46-7)24-33(32)39-31(38(37)40)20-21-41(47-39,25-10-15-28(43-4)16-11-25)26-12-17-29(44-5)18-13-26/h10-24H,8-9H2,1-2,4-7H3
InChIKeyZFTVZUJMMYBKQY-UHFFFAOYSA-N
MW623.75 g/mol
LogP9.86
Rot. Bonds8

About 21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (PubChem CID 168851638) has the molecular formula C41H37NO5 and a molecular weight of 623.75 g/mol. Its IUPAC name is 21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
PubChem CID168851638
Molecular FormulaC41H37NO5
Molecular Weight623.75 g/mol
Exact Mass623.27
IUPAC Name21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
SMILES[C-]#[N+]c1ccc2c(c1)C(CC)(CC)c1c3c(c4cc(OC)c(OC)cc4c1-2)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C3
InChIInChI=1S/C41H37NO5/c1-8-40(9-2)34-22-27(42-3)14-19-30(34)37-32-23-35(45-6)36(46-7)24-33(32)39-31(38(37)40)20-21-41(47-39,25-10-15-28(43-4)16-11-25)26-12-17-29(44-5)18-13-26/h10-24H,8-9H2,1-2,4-7H3
InChIKeyZFTVZUJMMYBKQY-UHFFFAOYSA-N
XLogP9.86
TPSA50.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

21,21-diethyl-18-isocyano-5,5-bis(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 171403234
21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 171403187
5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 168851871
21,21-diethyl-18-fluoro-10,11-dimethoxy-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 171403293
4-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine
CID 168851743
21-ethyl-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-ol
CID 21014762
4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine
CID 171403321
21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306994
5-dibenzofuran-2-yl-18-isocyano-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 168851801
21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 169307143
21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-5-phenanthren-2-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 171403290
10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 59720333

Frequently Asked Questions

What is the IUPAC name of 21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
The IUPAC name of 21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (CID 168851638) is 21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.
What is the SMILES notation for 21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
The canonical SMILES for 21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is [C-]#[N+]c1ccc2c(c1)C(CC)(CC)c1c3c(c4cc(OC)c(OC)cc4c1-2)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C3.
What is the InChIKey of 21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
The InChIKey is ZFTVZUJMMYBKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37NO5/c1-8-40(9-2)34-22-27(42-3)14-19-30(34)37-32-23-35(45-6)36(46-7)24-33(32)39-31(38(37)40)20-21-41(47-39,25-10-15-28(43-4)16-11-25)26-12-17-29(44-5)18-13-26/h10-24H,8-9H2,1-2,4-7H3.
What are the key properties of 21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene has a molecular weight of 623.75 g/mol, XLogP of 9.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 168851638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).