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

C17H12BN2O4- — CID 139180575

IUPAC2-[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
SMILESC1=CC(=C2C=C(c3ccc[nH]3)O[B-]3(O2)Oc2ccccc2O3)N=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
InChIKeyJWBQQBKKQWLAJH-UHFFFAOYSA-N
MW319.11 g/mol
LogP3.16
Rot. Bonds1

About 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

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 (PubChem CID 139180575) has the molecular formula C17H12BN2O4- and a molecular weight of 319.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID139180575
Molecular FormulaC17H12BN2O4-
Molecular Weight319.11 g/mol
Exact Mass319.09
IUPAC Name2-[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
SMILESC1=CC(=C2C=C(c3ccc[nH]3)O[B-]3(O2)Oc2ccccc2O3)N=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
InChIKeyJWBQQBKKQWLAJH-UHFFFAOYSA-N
XLogP3.16
TPSA65.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC(=C2C=C(c3ccc[nH]3)O[B-]3(O2)Oc2ccccc2O3)N=C1.
What is the InChIKey of 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?
The InChIKey is JWBQQBKKQWLAJH-UHFFFAOYSA-N. 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.
What are the key properties of 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?
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 has a molecular weight of 319.11 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139180575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).