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

C25H29BN2O4 — CID 139180576

About 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

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 (PubChem CID 139180576) has the molecular formula C25H29BN2O4 and a molecular weight of 432.33 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139180576
• Molecular Formula: C25H29BN2O4
• Molecular Weight: 432.33 g/mol
• Exact Mass: 432.22
• IUPAC Name: 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
• SMILES: CCC1=C(CC)/C(=C2\C=C(c3[nH]cc(CC)c3CC)O[B-]3(O2)Oc2ccccc2O3)[NH+]=C1
• InChI: InChI=1S/C25H28BN2O4/c1-5-16-14-27-24(18(16)7-3)22-13-23(25-19(8-4)17(6-2)15-28-25)32-26(31-22)29-20-11-9-10-12-21(20)30-26/h9-15,27H,5-8H2,1-4H3/q-1/p+1/b25-23-
• InChIKey: XJWSAFDNOHDSOQ-BZZOAKBMSA-O
• XLogP: 3.93
• TPSA: 66.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.33
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC1=C(CC)/C(=C2\C=C(c3[nH]cc(CC)c3CC)O[B-]3(O2)Oc2ccccc2O3)[NH+]=C1.

What is the InChIKey of 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?

The InChIKey is XJWSAFDNOHDSOQ-BZZOAKBMSA-O. The full InChI is InChI=1S/C25H28BN2O4/c1-5-16-14-27-24(18(16)7-3)22-13-23(25-19(8-4)17(6-2)15-28-25)32-26(31-22)29-20-11-9-10-12-21(20)30-26/h9-15,27H,5-8H2,1-4H3/q-1/p+1/b25-23-.

What are the key properties of 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?

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 has a molecular weight of 432.33 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139180576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).