1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene

C115H108B4N4O3S3 — CID 161258279

IUPAC1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene
SMILESCOc1ccc(C2=CC[N+](C)(C)[B-]2(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.C[N+]1(C)CC=C(c2ccc(-c3ccccc3)cc2)[B-]1(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.C[N+]1(C)CC=C(c2cccs2)[B-]1(c1cccs1)c1cccs1.c1ccc(C2=C(c3ccccc3)[B-](c3ccccc3)(c3ccccc3)[n+]3ccccc32)cc1
InChIInChI=1S/C41H36BN.C31H24BN.C26H30BNO3.C17H18BNS3/c1-43(2)31-30-41(38-20-18-35(19-21-38)32-12-6-3-7-13-32)42(43,39-26-22-36(23-27-39)33-14-8-4-9-15-33)40-28-24-37(25-29-40)34-16-10-5-11-17-34;1-5-15-25(16-6-1)30-29-23-13-14-24-33(29)32(27-19-9-3-10-20-27,28-21-11-4-12-22-28)31(30)26-17-7-2-8-18-26;1-28(2)19-18-26(20-6-12-23(29-3)13-7-20)27(28,21-8-14-24(30-4)15-9-21)22-10-16-25(31-5)17-11-22;1-19(2)10-9-14(15-6-3-11-20-15)18(19,16-7-4-12-21-16)17-8-5-13-22-17/h3-30H,31H2,1-2H3;1-24H;6-18H,19H2,1-5H3;3-9,11-13H,10H2,1-2H3
InChIKeyVCFIZJADDMZKIR-UHFFFAOYSA-N
MW1733.60 g/mol
LogP20.68
Rot. Bonds19

About 1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene

1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene (PubChem CID 161258279) has the molecular formula C115H108B4N4O3S3 and a molecular weight of 1733.60 g/mol. Its IUPAC name is 1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene.

Molecular Properties

Compound Name1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene
PubChem CID161258279
Molecular FormulaC115H108B4N4O3S3
Molecular Weight1733.60 g/mol
Exact Mass1732.80
IUPAC Name1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene
SMILESCOc1ccc(C2=CC[N+](C)(C)[B-]2(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.C[N+]1(C)CC=C(c2ccc(-c3ccccc3)cc2)[B-]1(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.C[N+]1(C)CC=C(c2cccs2)[B-]1(c1cccs1)c1cccs1.c1ccc(C2=C(c3ccccc3)[B-](c3ccccc3)(c3ccccc3)[n+]3ccccc32)cc1
InChIInChI=1S/C41H36BN.C31H24BN.C26H30BNO3.C17H18BNS3/c1-43(2)31-30-41(38-20-18-35(19-21-38)32-12-6-3-7-13-32)42(43,39-26-22-36(23-27-39)33-14-8-4-9-15-33)40-28-24-37(25-29-40)34-16-10-5-11-17-34;1-5-15-25(16-6-1)30-29-23-13-14-24-33(29)32(27-19-9-3-10-20-27,28-21-11-4-12-22-28)31(30)26-17-7-2-8-18-26;1-28(2)19-18-26(20-6-12-23(29-3)13-7-20)27(28,21-8-14-24(30-4)15-9-21)22-10-16-25(31-5)17-11-22;1-19(2)10-9-14(15-6-3-11-20-15)18(19,16-7-4-12-21-16)17-8-5-13-22-17/h3-30H,31H2,1-2H3;1-24H;6-18H,19H2,1-5H3;3-9,11-13H,10H2,1-2H3
InChIKeyVCFIZJADDMZKIR-UHFFFAOYSA-N
XLogP20.68
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001733.60
LogP ≤ 520.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene?
The IUPAC name of 1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene (CID 161258279) is 1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene.
What is the SMILES notation for 1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene?
The canonical SMILES for 1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene is COc1ccc(C2=CC[N+](C)(C)[B-]2(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.C[N+]1(C)CC=C(c2ccc(-c3ccccc3)cc2)[B-]1(c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.C[N+]1(C)CC=C(c2cccs2)[B-]1(c1cccs1)c1cccs1.c1ccc(C2=C(c3ccccc3)[B-](c3ccccc3)(c3ccccc3)[n+]3ccccc32)cc1.
What is the InChIKey of 1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene?
The InChIKey is VCFIZJADDMZKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36BN.C31H24BN.C26H30BNO3.C17H18BNS3/c1-43(2)31-30-41(38-20-18-35(19-21-38)32-12-6-3-7-13-32)42(43,39-26-22-36(23-27-39)33-14-8-4-9-15-33)40-28-24-37(25-29-40)34-16-10-5-11-17-34;1-5-15-25(16-6-1)30-29-23-13-14-24-33(29)32(27-19-9-3-10-20-27,28-21-11-4-12-22-28)31(30)26-17-7-2-8-18-26;1-28(2)19-18-26(20-6-12-23(29-3)13-7-20)27(28,21-8-14-24(30-4)15-9-21)22-10-16-25(31-5)17-11-22;1-19(2)10-9-14(15-6-3-11-20-15)18(19,16-7-4-12-21-16)17-8-5-13-22-17/h3-30H,31H2,1-2H3;1-24H;6-18H,19H2,1-5H3;3-9,11-13H,10H2,1-2H3.
What are the key properties of 1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene?
1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene has a molecular weight of 1733.60 g/mol, XLogP of 20.68, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2,2,3-tris(4-phenylphenyl)-1-azonia-2-boranuidacyclopent-3-ene;1,1-dimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene;7,8,9,9-tetraphenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene;2,2,3-tris(4-methoxyphenyl)-1,1-dimethyl-1-azonia-2-boranuidacyclopent-3-ene is sourced from PubChem (CID 161258279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).