10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene

C36H22N2OS — CID 156501519

IUPAC10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
SMILESCOc1ccc(-c2cccc3cc4sc5c(ccn6c7ccc8c9ccccc9ccc8c7nc56)c4cc23)cc1
InChIInChI=1S/C36H22N2OS/c1-39-24-12-9-22(10-13-24)26-8-4-6-23-19-33-31(20-30(23)26)29-17-18-38-32-16-15-27-25-7-3-2-5-21(25)11-14-28(27)34(32)37-36(38)35(29)40-33/h2-20H,1H3
InChIKeyYOPTXOFIFRHBIB-UHFFFAOYSA-N
MW530.65 g/mol
LogP9.99
Rot. Bonds2

About 10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene

10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene (PubChem CID 156501519) has the molecular formula C36H22N2OS and a molecular weight of 530.65 g/mol. Its IUPAC name is 10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene.

Molecular Properties

Compound Name10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
PubChem CID156501519
Molecular FormulaC36H22N2OS
Molecular Weight530.65 g/mol
Exact Mass530.15
IUPAC Name10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
SMILESCOc1ccc(-c2cccc3cc4sc5c(ccn6c7ccc8c9ccccc9ccc8c7nc56)c4cc23)cc1
InChIInChI=1S/C36H22N2OS/c1-39-24-12-9-22(10-13-24)26-8-4-6-23-19-33-31(20-30(23)26)29-17-18-38-32-16-15-27-25-7-3-2-5-21(25)11-14-28(27)34(32)37-36(38)35(29)40-33/h2-20H,1H3
InChIKeyYOPTXOFIFRHBIB-UHFFFAOYSA-N
XLogP9.99
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene?
The IUPAC name of 10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene (CID 156501519) is 10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene.
What is the SMILES notation for 10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene?
The canonical SMILES for 10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene is COc1ccc(-c2cccc3cc4sc5c(ccn6c7ccc8c9ccccc9ccc8c7nc56)c4cc23)cc1.
What is the InChIKey of 10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene?
The InChIKey is YOPTXOFIFRHBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2OS/c1-39-24-12-9-22(10-13-24)26-8-4-6-23-19-33-31(20-30(23)26)29-17-18-38-32-16-15-27-25-7-3-2-5-21(25)11-14-28(27)34(32)37-36(38)35(29)40-33/h2-20H,1H3.
What are the key properties of 10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene?
10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene has a molecular weight of 530.65 g/mol, XLogP of 9.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene is sourced from PubChem (CID 156501519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).