2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole

C17H13BN2O4 — CID 139180574

IUPAC2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole
SMILESC1=C/C(=C2\C=C(c3ccc[nH]3)O[B-]3(O2)Oc2ccccc2O3)[NH+]=C1
InChIInChI=1S/C17H12BN2O4/c1-2-8-15-14(7-1)21-18(22-15)23-16(12-5-3-9-19-12)11-17(24-18)13-6-4-10-20-13/h1-11,19H/q-1/p+1/b17-13-
InChIKeyJWBQQBKKQWLAJH-LGMDPLHJSA-O
MW320.11 g/mol
LogP1.24
Rot. Bonds1

About 2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole

2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole (PubChem CID 139180574) has the molecular formula C17H13BN2O4 and a molecular weight of 320.11 g/mol. Its IUPAC name is 2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole.

Molecular Properties

Compound Name2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole
PubChem CID139180574
Molecular FormulaC17H13BN2O4
Molecular Weight320.11 g/mol
Exact Mass320.10
IUPAC Name2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole
SMILESC1=C/C(=C2\C=C(c3ccc[nH]3)O[B-]3(O2)Oc2ccccc2O3)[NH+]=C1
InChIInChI=1S/C17H12BN2O4/c1-2-8-15-14(7-1)21-18(22-15)23-16(12-5-3-9-19-12)11-17(24-18)13-6-4-10-20-13/h1-11,19H/q-1/p+1/b17-13-
InChIKeyJWBQQBKKQWLAJH-LGMDPLHJSA-O
XLogP1.24
TPSA66.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole with MolForge

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Related Compounds

2-[(6Z)-2,2-diphenyl-6-pyrrol-1-ium-2-ylidene-1,3-dioxa-2-boranuidacyclohex-4-en-4-yl]-1H-pyrrole
CID 49793994
2-methylpyridinium bis(pyrocatecholato-O,O')borate
CID 139056314
4-methylpyridinium bis(pyrocatecholato-O,O')borate
CID 139056315
2-[(6Z)-6-(3,4-diethylpyrrol-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-1H-pyrrole
CID 139180576
Spiro[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene-8,9'-8-oxa-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
CID 57628169
5-(1,3,2-Benzodioxaborol-2-yl)-2-phenylpyridine;platinum
CID 57702507
5-(1,3,2-Benzodioxaborol-2-yl)-2-phenylpyridine;iridium
CID 57702530
3-(1,3,2-Benzodioxaborol-2-yl)pyridin-1-ium
CID 57902414
2-(1,3,2-Benzodioxaborol-2-yloxymethyl)pyridine
CID 85643187
(2Z)-2-[2,2-diphenyl-6-(1H-pyrrol-2-yl)-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene]pyrrole
CID 49793995
(E)-3-(1,3,2-benzodioxaborol-2-yloxy)-1,3-bis(1H-pyrrol-2-yl)prop-2-en-1-one
CID 101445438
2-[6-(1H-pyrrol-2-yl)spiro[1,3-dioxa-2-boranuidacyclohex-5-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-ylidene]pyrrole
CID 139180575

Frequently Asked Questions

What is the IUPAC name of 2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole?
The IUPAC name of 2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole (CID 139180574) is 2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole.
What is the SMILES notation for 2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole?
The canonical SMILES for 2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole is C1=C/C(=C2\C=C(c3ccc[nH]3)O[B-]3(O2)Oc2ccccc2O3)[NH+]=C1.
What is the InChIKey of 2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole?
The InChIKey is JWBQQBKKQWLAJH-LGMDPLHJSA-O. The full InChI is InChI=1S/C17H12BN2O4/c1-2-8-15-14(7-1)21-18(22-15)23-16(12-5-3-9-19-12)11-17(24-18)13-6-4-10-20-13/h1-11,19H/q-1/p+1/b17-13-.
What are the key properties of 2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole?
2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole has a molecular weight of 320.11 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6Z)-6-pyrrol-1-ium-2-ylidenespiro[1,3-dioxa-2-boranuidacyclohex-4-ene-2,8'-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-4-yl]-1H-pyrrole is sourced from PubChem (CID 139180574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).