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

C49H37NO3 — CID 171403234

IUPAC21,21-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
SMILES[C-]#[N+]c1ccc2c(c1)C(CC)(CC)c1c3c(c4ccccc4c1-2)OC(c1ccc(Oc2ccccc2)cc1)(c1ccc(Oc2ccccc2)cc1)C=C3
InChIInChI=1S/C49H37NO3/c1-4-48(5-2)44-32-35(50-3)24-29-42(44)45-40-18-12-13-19-41(40)47-43(46(45)48)30-31-49(53-47,33-20-25-38(26-21-33)51-36-14-8-6-9-15-36)34-22-27-39(28-23-34)52-37-16-10-7-11-17-37/h6-32H,4-5H2,1-2H3
InChIKeyIDIAWDKVYJSXGA-UHFFFAOYSA-N
MW687.84 g/mol
LogP13.41
Rot. Bonds8

About 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

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 (PubChem CID 171403234) has the molecular formula C49H37NO3 and a molecular weight of 687.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21,21-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
PubChem CID171403234
Molecular FormulaC49H37NO3
Molecular Weight687.84 g/mol
Exact Mass687.28
IUPAC Name21,21-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
SMILES[C-]#[N+]c1ccc2c(c1)C(CC)(CC)c1c3c(c4ccccc4c1-2)OC(c1ccc(Oc2ccccc2)cc1)(c1ccc(Oc2ccccc2)cc1)C=C3
InChIInChI=1S/C49H37NO3/c1-4-48(5-2)44-32-35(50-3)24-29-42(44)45-40-18-12-13-19-41(40)47-43(46(45)48)30-31-49(53-47,33-20-25-38(26-21-33)51-36-14-8-6-9-15-36)34-22-27-39(28-23-34)52-37-16-10-7-11-17-37/h6-32H,4-5H2,1-2H3
InChIKeyIDIAWDKVYJSXGA-UHFFFAOYSA-N
XLogP13.41
TPSA32.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
1-[4-[5-(9,9-diphenylfluoren-2-yl)-21,21-diethyl-18-isocyano-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-5-yl]phenyl]piperidine
CID 171403325
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-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
5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(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 170015401
1-[4-[18-isocyano-21,21-dimethyl-5-(4-piperidin-1-ylphenyl)-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-5-yl]phenyl]piperidine
CID 168851850
2-[21,21-diethyl-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]-4,6-diphenylpyrimidine
CID 169291009
21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-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 169307146
5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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 171403271
5-(9,9-diphenylfluoren-2-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-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 171403312

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc2c(c1)C(CC)(CC)c1c3c(c4ccccc4c1-2)OC(c1ccc(Oc2ccccc2)cc1)(c1ccc(Oc2ccccc2)cc1)C=C3.
What is the InChIKey of 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?
The InChIKey is IDIAWDKVYJSXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37NO3/c1-4-48(5-2)44-32-35(50-3)24-29-42(44)45-40-18-12-13-19-41(40)47-43(46(45)48)30-31-49(53-47,33-20-25-38(26-21-33)51-36-14-8-6-9-15-36)34-22-27-39(28-23-34)52-37-16-10-7-11-17-37/h6-32H,4-5H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 687.84 g/mol, XLogP of 13.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171403234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).