perylen-3-ylmethyl 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)butanoate

C38H33BF2N2O2 — CID 164810474

IUPACperylen-3-ylmethyl 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)butanoate
SMILESCC1=CC(C)=[N+]2C1=C(CCCC(=O)OCc1ccc3c4cccc5cccc(c6cccc1c63)c54)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C38H33BF2N2O2/c1-22-19-24(3)42-37(22)33(38-23(2)20-25(4)43(38)39(42,40)41)15-8-16-34(44)45-21-27-17-18-32-30-13-6-10-26-9-5-12-29(35(26)30)31-14-7-11-28(27)36(31)32/h5-7,9-14,17-20H,8,15-16,21H2,1-4H3
InChIKeySILPUTKMWRFRKA-UHFFFAOYSA-N
MW598.50 g/mol
LogP9.45
Rot. Bonds6

About perylen-3-ylmethyl 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)butanoate

perylen-3-ylmethyl 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)butanoate (PubChem CID 164810474) has the molecular formula C38H33BF2N2O2 and a molecular weight of 598.50 g/mol. Its IUPAC name is perylen-3-ylmethyl 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)butanoate.

Molecular Properties

Compound Nameperylen-3-ylmethyl 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)butanoate
PubChem CID164810474
Molecular FormulaC38H33BF2N2O2
Molecular Weight598.50 g/mol
Exact Mass598.26
IUPAC Nameperylen-3-ylmethyl 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)butanoate
SMILESCC1=CC(C)=[N+]2C1=C(CCCC(=O)OCc1ccc3c4cccc5cccc(c6cccc1c63)c54)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C38H33BF2N2O2/c1-22-19-24(3)42-37(22)33(38-23(2)20-25(4)43(38)39(42,40)41)15-8-16-34(44)45-21-27-17-18-32-30-13-6-10-26-9-5-12-29(35(26)30)31-14-7-11-28(27)36(31)32/h5-7,9-14,17-20H,8,15-16,21H2,1-4H3
InChIKeySILPUTKMWRFRKA-UHFFFAOYSA-N
XLogP9.45
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 59.45
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'}

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Frequently Asked Questions

What is the IUPAC name of perylen-3-ylmethyl 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)butanoate?
The IUPAC name of perylen-3-ylmethyl 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)butanoate (CID 164810474) is perylen-3-ylmethyl 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)butanoate.
What is the SMILES notation for perylen-3-ylmethyl 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)butanoate?
The canonical SMILES for perylen-3-ylmethyl 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)butanoate is CC1=CC(C)=[N+]2C1=C(CCCC(=O)OCc1ccc3c4cccc5cccc(c6cccc1c63)c54)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of perylen-3-ylmethyl 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)butanoate?
The InChIKey is SILPUTKMWRFRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33BF2N2O2/c1-22-19-24(3)42-37(22)33(38-23(2)20-25(4)43(38)39(42,40)41)15-8-16-34(44)45-21-27-17-18-32-30-13-6-10-26-9-5-12-29(35(26)30)31-14-7-11-28(27)36(31)32/h5-7,9-14,17-20H,8,15-16,21H2,1-4H3.
What are the key properties of perylen-3-ylmethyl 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)butanoate?
perylen-3-ylmethyl 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)butanoate has a molecular weight of 598.50 g/mol, XLogP of 9.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for perylen-3-ylmethyl 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)butanoate is sourced from PubChem (CID 164810474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).