2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide

C47H71BBrN3O2 — CID 139191356

IUPAC2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide
SMILESCCC1=C(CC)/C(=C2/C=C(c3[nH]cc(CC)c3CC)O[B-](c3ccccc3)(c3ccccc3)O2)[NH+]=C1.CCCC[N+](CCCC)(CCCC)CCCC.[Br-]
InChIInChI=1S/C31H34BN2O2.C16H36N.BrH/c1-5-22-20-33-30(26(22)7-3)28-19-29(31-27(8-4)23(6-2)21-34-31)36-32(35-28,24-15-11-9-12-16-24)25-17-13-10-14-18-25;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h9-21,33H,5-8H2,1-4H3;5-16H2,1-4H3;1H/q-1;+1;/b31-29+;;
InChIKeyZGOKONFOUPKVON-YNCMJKCTSA-N
MW800.82 g/mol
LogP6.28
Rot. Bonds19

About 2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide

2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide (PubChem CID 139191356) has the molecular formula C47H71BBrN3O2 and a molecular weight of 800.82 g/mol. Its IUPAC name is 2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide.

Molecular Properties

Compound Name2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide
PubChem CID139191356
Molecular FormulaC47H71BBrN3O2
Molecular Weight800.82 g/mol
Exact Mass799.48
IUPAC Name2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide
SMILESCCC1=C(CC)/C(=C2/C=C(c3[nH]cc(CC)c3CC)O[B-](c3ccccc3)(c3ccccc3)O2)[NH+]=C1.CCCC[N+](CCCC)(CCCC)CCCC.[Br-]
InChIInChI=1S/C31H34BN2O2.C16H36N.BrH/c1-5-22-20-33-30(26(22)7-3)28-19-29(31-27(8-4)23(6-2)21-34-31)36-32(35-28,24-15-11-9-12-16-24)25-17-13-10-14-18-25;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h9-21,33H,5-8H2,1-4H3;5-16H2,1-4H3;1H/q-1;+1;/b31-29+;;
InChIKeyZGOKONFOUPKVON-YNCMJKCTSA-N
XLogP6.28
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.82
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide?
The IUPAC name of 2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide (CID 139191356) is 2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide.
What is the SMILES notation for 2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide?
The canonical SMILES for 2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide is CCC1=C(CC)/C(=C2/C=C(c3[nH]cc(CC)c3CC)O[B-](c3ccccc3)(c3ccccc3)O2)[NH+]=C1.CCCC[N+](CCCC)(CCCC)CCCC.[Br-].
What is the InChIKey of 2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide?
The InChIKey is ZGOKONFOUPKVON-YNCMJKCTSA-N. The full InChI is InChI=1S/C31H34BN2O2.C16H36N.BrH/c1-5-22-20-33-30(26(22)7-3)28-19-29(31-27(8-4)23(6-2)21-34-31)36-32(35-28,24-15-11-9-12-16-24)25-17-13-10-14-18-25;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h9-21,33H,5-8H2,1-4H3;5-16H2,1-4H3;1H/q-1;+1;/b31-29+;;.
What are the key properties of 2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide?
2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide has a molecular weight of 800.82 g/mol, XLogP of 6.28, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E)-6-(3,4-diethylpyrrol-1-ium-2-ylidene)-2,2-diphenyl-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-3,4-diethyl-1H-pyrrole;tetrabutylazanium;bromide is sourced from PubChem (CID 139191356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).