2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene

C27H14BF2IN2O2 — CID 139251148

IUPAC2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene
SMILESF[B-]1(F)n2c(cc3oc4ccccc4c32)C(c2ccc(I)cc2)=C2C=c3oc4ccccc4c3=[N+]21
InChIInChI=1S/C27H14BF2IN2O2/c29-28(30)32-19(13-23-26(32)17-5-1-3-7-21(17)34-23)25(15-9-11-16(31)12-10-15)20-14-24-27(33(20)28)18-6-2-4-8-22(18)35-24/h1-14H
InChIKeyAZCSQRJULZCSQN-UHFFFAOYSA-N
MW574.13 g/mol
LogP5.72
Rot. Bonds1

About 2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene

2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene (PubChem CID 139251148) has the molecular formula C27H14BF2IN2O2 and a molecular weight of 574.13 g/mol. Its IUPAC name is 2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene.

Molecular Properties

Compound Name2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene
PubChem CID139251148
Molecular FormulaC27H14BF2IN2O2
Molecular Weight574.13 g/mol
Exact Mass574.02
IUPAC Name2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene
SMILESF[B-]1(F)n2c(cc3oc4ccccc4c32)C(c2ccc(I)cc2)=C2C=c3oc4ccccc4c3=[N+]21
InChIInChI=1S/C27H14BF2IN2O2/c29-28(30)32-19(13-23-26(32)17-5-1-3-7-21(17)34-23)25(15-9-11-16(31)12-10-15)20-14-24-27(33(20)28)18-6-2-4-8-22(18)35-24/h1-14H
InChIKeyAZCSQRJULZCSQN-UHFFFAOYSA-N
XLogP5.72
TPSA34.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.13
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene?
The IUPAC name of 2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene (CID 139251148) is 2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene.
What is the SMILES notation for 2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene?
The canonical SMILES for 2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene is F[B-]1(F)n2c(cc3oc4ccccc4c32)C(c2ccc(I)cc2)=C2C=c3oc4ccccc4c3=[N+]21.
What is the InChIKey of 2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene?
The InChIKey is AZCSQRJULZCSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14BF2IN2O2/c29-28(30)32-19(13-23-26(32)17-5-1-3-7-21(17)34-23)25(15-9-11-16(31)12-10-15)20-14-24-27(33(20)28)18-6-2-4-8-22(18)35-24/h1-14H.
What are the key properties of 2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene?
2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene has a molecular weight of 574.13 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-15-(4-iodophenyl)-11,19-dioxa-3-aza-1-azonia-2-boranuidaheptacyclo[14.10.0.03,14.04,12.05,10.018,26.020,25]hexacosa-1(26),4(12),5,7,9,13,15,17,20,22,24-undecaene is sourced from PubChem (CID 139251148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).