3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one

C26H15N3OS — CID 156870576

IUPAC3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one
SMILESO=c1c2ccccc2sc2nc3ccc4c5ccccc5n(-c5ccccc5)c4c3n12
InChIInChI=1S/C26H15N3OS/c30-25-19-11-5-7-13-22(19)31-26-27-20-15-14-18-17-10-4-6-12-21(17)28(16-8-2-1-3-9-16)23(18)24(20)29(25)26/h1-15H
InChIKeyKVRDWLDQGKFOIT-UHFFFAOYSA-N
MW417.49 g/mol
LogP6.16
Rot. Bonds1

About 3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one

3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one (PubChem CID 156870576) has the molecular formula C26H15N3OS and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one.

Molecular Properties

Compound Name3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one
PubChem CID156870576
Molecular FormulaC26H15N3OS
Molecular Weight417.49 g/mol
Exact Mass417.09
IUPAC Name3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one
SMILESO=c1c2ccccc2sc2nc3ccc4c5ccccc5n(-c5ccccc5)c4c3n12
InChIInChI=1S/C26H15N3OS/c30-25-19-11-5-7-13-22(19)31-26-27-20-15-14-18-17-10-4-6-12-21(17)28(16-8-2-1-3-9-16)23(18)24(20)29(25)26/h1-15H
InChIKeyKVRDWLDQGKFOIT-UHFFFAOYSA-N
XLogP6.16
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one with MolForge

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Related Compounds

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CID 168742092
10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one
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2-(5-phenylindolo[3,2-b]indol-10-yl)-1,3-benzothiazole
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1-dibenzothiophen-1-yl-9-phenylcarbazole
CID 137466628
3,24-diphenyl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122464954
12-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
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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
26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene
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CID 163394893

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one?
The IUPAC name of 3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one (CID 156870576) is 3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one.
What is the SMILES notation for 3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one?
The canonical SMILES for 3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one is O=c1c2ccccc2sc2nc3ccc4c5ccccc5n(-c5ccccc5)c4c3n12.
What is the InChIKey of 3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one?
The InChIKey is KVRDWLDQGKFOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3OS/c30-25-19-11-5-7-13-22(19)31-26-27-20-15-14-18-17-10-4-6-12-21(17)28(16-8-2-1-3-9-16)23(18)24(20)29(25)26/h1-15H.
What are the key properties of 3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one?
3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one has a molecular weight of 417.49 g/mol, XLogP of 6.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one is sourced from PubChem (CID 156870576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).