2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole

C35H21N3S — CID 122465341

About 2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole

2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole (PubChem CID 122465341) has the molecular formula C35H21N3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole
• PubChem CID: 122465341
• Molecular Formula: C35H21N3S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.15
• IUPAC Name: 2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole
• SMILES: c1ccc(-n2c3ccccc3c3ccc4cc5c(cc4c32)c2ccccc2n5-c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C35H21N3S/c1-2-10-23(11-3-1)37-30-15-7-4-12-24(30)26-19-18-22-20-32-28(21-27(22)34(26)37)25-13-5-8-16-31(25)38(32)35-36-29-14-6-9-17-33(29)39-35/h1-21H
• InChIKey: DGSQAHNSOWJBBZ-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 22.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole?

The IUPAC name of 2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole (CID 122465341) is 2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole.

What is the SMILES notation for 2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole?

The canonical SMILES for 2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole is c1ccc(-n2c3ccccc3c3ccc4cc5c(cc4c32)c2ccccc2n5-c2nc3ccccc3s2)cc1.

What is the InChIKey of 2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole?

The InChIKey is DGSQAHNSOWJBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3S/c1-2-10-23(11-3-1)37-30-15-7-4-12-24(30)26-19-18-22-20-32-28(21-27(22)34(26)37)25-13-5-8-16-31(25)38(32)35-36-29-14-6-9-17-33(29)39-35/h1-21H.

What are the key properties of 2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole?

2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole has a molecular weight of 515.64 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole is sourced from PubChem (CID 122465341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).