4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile

C43H32FN5O3 — CID 169290957

IUPAC4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile
SMILES[C-]#[N+]c1nc(C#N)nc(-c2ccc(C3(c4ccc(F)cc4)C=Cc4c5c(c6cc(OC)c(OC)cc6c4O3)-c3ccccc3C5(CC)CC)cc2)n1
InChIInChI=1S/C43H32FN5O3/c1-6-42(7-2)33-11-9-8-10-29(33)37-31-22-34(50-4)35(51-5)23-32(31)39-30(38(37)42)20-21-43(52-39,27-16-18-28(44)19-17-27)26-14-12-25(13-15-26)40-47-36(24-45)48-41(46-3)49-40/h8-23H,6-7H2,1-2,4-5H3
InChIKeyMIUWVVRNHUEGSE-UHFFFAOYSA-N
MW685.76 g/mol
LogP9.71
Rot. Bonds7

About 4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile

4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile (PubChem CID 169290957) has the molecular formula C43H32FN5O3 and a molecular weight of 685.76 g/mol. Its IUPAC name is 4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile
PubChem CID169290957
Molecular FormulaC43H32FN5O3
Molecular Weight685.76 g/mol
Exact Mass685.25
IUPAC Name4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile
SMILES[C-]#[N+]c1nc(C#N)nc(-c2ccc(C3(c4ccc(F)cc4)C=Cc4c5c(c6cc(OC)c(OC)cc6c4O3)-c3ccccc3C5(CC)CC)cc2)n1
InChIInChI=1S/C43H32FN5O3/c1-6-42(7-2)33-11-9-8-10-29(33)37-31-22-34(50-4)35(51-5)23-32(31)39-30(38(37)42)20-21-43(52-39,27-16-18-28(44)19-17-27)26-14-12-25(13-15-26)40-47-36(24-45)48-41(46-3)49-40/h8-23H,6-7H2,1-2,4-5H3
InChIKeyMIUWVVRNHUEGSE-UHFFFAOYSA-N
XLogP9.71
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.76
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile with MolForge

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Related Compounds

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
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
2-[3-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-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]-4,6-diphenylpyrimidine
CID 169291080
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
2-[4-[10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 169290879
2-[5-(4-fluorophenyl)-10,11-dimethoxy-21,21-dimethyl-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 169290833
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
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-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
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
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 4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile (CID 169290957) is 4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile is [C-]#[N+]c1nc(C#N)nc(-c2ccc(C3(c4ccc(F)cc4)C=Cc4c5c(c6cc(OC)c(OC)cc6c4O3)-c3ccccc3C5(CC)CC)cc2)n1.
What is the InChIKey of 4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile?
The InChIKey is MIUWVVRNHUEGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32FN5O3/c1-6-42(7-2)33-11-9-8-10-29(33)37-31-22-34(50-4)35(51-5)23-32(31)39-30(38(37)42)20-21-43(52-39,27-16-18-28(44)19-17-27)26-14-12-25(13-15-26)40-47-36(24-45)48-41(46-3)49-40/h8-23H,6-7H2,1-2,4-5H3.
What are the key properties of 4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile?
4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile has a molecular weight of 685.76 g/mol, XLogP of 9.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-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]-6-isocyano-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 169290957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).