[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate

C46H43BF2N2O2 — CID 155711211

IUPAC[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate
SMILESCC1=CC(C)=[N+]2C1=C(C1(C)C(C)=CC(OC(=O)CCCc3ccc4c5cccc6cccc(c7cccc3c74)c65)=CC1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C46H43BF2N2O2/c1-26-22-30(5)50-44(26)43(45-27(2)23-31(6)51(45)47(50,48)49)46(7)28(3)24-34(25-29(46)4)53-40(52)19-10-12-32-20-21-39-37-17-9-14-33-13-8-16-36(41(33)37)38-18-11-15-35(32)42(38)39/h8-9,11,13-18,20-25,28H,10,12,19H2,1-7H3
InChIKeyJXADHFCIWUMLQI-UHFFFAOYSA-N
MW704.67 g/mol
LogP11.59
Rot. Bonds6

About [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate

[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate (PubChem CID 155711211) has the molecular formula C46H43BF2N2O2 and a molecular weight of 704.67 g/mol. Its IUPAC name is [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate.

Molecular Properties

Compound Name[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate
PubChem CID155711211
Molecular FormulaC46H43BF2N2O2
Molecular Weight704.67 g/mol
Exact Mass704.34
IUPAC Name[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate
SMILESCC1=CC(C)=[N+]2C1=C(C1(C)C(C)=CC(OC(=O)CCCc3ccc4c5cccc6cccc(c7cccc3c74)c65)=CC1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C46H43BF2N2O2/c1-26-22-30(5)50-44(26)43(45-27(2)23-31(6)51(45)47(50,48)49)46(7)28(3)24-34(25-29(46)4)53-40(52)19-10-12-32-20-21-39-37-17-9-14-33-13-8-16-36(41(33)37)38-18-11-15-35(32)42(38)39/h8-9,11,13-18,20-25,28H,10,12,19H2,1-7H3
InChIKeyJXADHFCIWUMLQI-UHFFFAOYSA-N
XLogP11.59
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.67
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate?
The IUPAC name of [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate (CID 155711211) is [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate.
What is the SMILES notation for [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate?
The canonical SMILES for [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate is CC1=CC(C)=[N+]2C1=C(C1(C)C(C)=CC(OC(=O)CCCc3ccc4c5cccc6cccc(c7cccc3c74)c65)=CC1C)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate?
The InChIKey is JXADHFCIWUMLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43BF2N2O2/c1-26-22-30(5)50-44(26)43(45-27(2)23-31(6)51(45)47(50,48)49)46(7)28(3)24-34(25-29(46)4)53-40(52)19-10-12-32-20-21-39-37-17-9-14-33-13-8-16-36(41(33)37)38-18-11-15-35(32)42(38)39/h8-9,11,13-18,20-25,28H,10,12,19H2,1-7H3.
What are the key properties of [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate?
[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate has a molecular weight of 704.67 g/mol, XLogP of 11.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,4,5-trimethylcyclohexa-1,5-dien-1-yl] 4-perylen-3-ylbutanoate is sourced from PubChem (CID 155711211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).