2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole

C37H37BN2O4 — CID 139191353

IUPAC2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole
SMILESCCC1=C(CC)/C(=C2/C=C(c3[nH]c(-c4ccccc4)c(CC)c3CC)O[B-]3(O2)Oc2ccccc2O3)[NH+]=C1c1ccccc1
InChIInChI=1S/C37H36BN2O4/c1-5-26-28(7-3)36(39-34(26)24-17-11-9-12-18-24)32-23-33(44-38(43-32)41-30-21-15-16-22-31(30)42-38)37-29(8-4)27(6-2)35(40-37)25-19-13-10-14-20-25/h9-23,39H,5-8H2,1-4H3/q-1/p+1/b37-33+
InChIKeyKXEYDLFMHFYBCG-LAWMERGMSA-O
MW584.53 g/mol
LogP7.01
Rot. Bonds7

About 2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole

2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole (PubChem CID 139191353) has the molecular formula C37H37BN2O4 and a molecular weight of 584.53 g/mol. Its IUPAC name is 2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole.

Molecular Properties

Compound Name2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole
PubChem CID139191353
Molecular FormulaC37H37BN2O4
Molecular Weight584.53 g/mol
Exact Mass584.28
IUPAC Name2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole
SMILESCCC1=C(CC)/C(=C2/C=C(c3[nH]c(-c4ccccc4)c(CC)c3CC)O[B-]3(O2)Oc2ccccc2O3)[NH+]=C1c1ccccc1
InChIInChI=1S/C37H36BN2O4/c1-5-26-28(7-3)36(39-34(26)24-17-11-9-12-18-24)32-23-33(44-38(43-32)41-30-21-15-16-22-31(30)42-38)37-29(8-4)27(6-2)35(40-37)25-19-13-10-14-20-25/h9-23,39H,5-8H2,1-4H3/q-1/p+1/b37-33+
InChIKeyKXEYDLFMHFYBCG-LAWMERGMSA-O
XLogP7.01
TPSA66.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole?
The IUPAC name of 2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole (CID 139191353) is 2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole.
What is the SMILES notation for 2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole?
The canonical SMILES for 2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole is CCC1=C(CC)/C(=C2/C=C(c3[nH]c(-c4ccccc4)c(CC)c3CC)O[B-]3(O2)Oc2ccccc2O3)[NH+]=C1c1ccccc1.
What is the InChIKey of 2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole?
The InChIKey is KXEYDLFMHFYBCG-LAWMERGMSA-O. The full InChI is InChI=1S/C37H36BN2O4/c1-5-26-28(7-3)36(39-34(26)24-17-11-9-12-18-24)32-23-33(44-38(43-32)41-30-21-15-16-22-31(30)42-38)37-29(8-4)27(6-2)35(40-37)25-19-13-10-14-20-25/h9-23,39H,5-8H2,1-4H3/q-1/p+1/b37-33+.
What are the key properties of 2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole?
2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole has a molecular weight of 584.53 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E)-6-(3,4-diethyl-5-phenylpyrrol-1-ium-2-ylidene)spiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-3,4-diethyl-5-phenyl-1H-pyrrole is sourced from PubChem (CID 139191353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).