5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene

C36H22N2OS — CID 156501485

IUPAC5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene
SMILESCOc1ccc(-c2c3ccccc3cc3cc4nc5c6sc7ccc8ccccc8c7c6ccn5c4cc23)cc1
InChIInChI=1S/C36H22N2OS/c1-39-25-13-10-22(11-14-25)33-27-9-5-3-7-23(27)18-24-19-30-31(20-29(24)33)38-17-16-28-34-26-8-4-2-6-21(26)12-15-32(34)40-35(28)36(38)37-30/h2-20H,1H3
InChIKeyCTULOEDJQCVZLC-UHFFFAOYSA-N
MW530.65 g/mol
LogP9.99
Rot. Bonds2

About 5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene

5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene (PubChem CID 156501485) has the molecular formula C36H22N2OS and a molecular weight of 530.65 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene
PubChem CID156501485
Molecular FormulaC36H22N2OS
Molecular Weight530.65 g/mol
Exact Mass530.15
IUPAC Name5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene
SMILESCOc1ccc(-c2c3ccccc3cc3cc4nc5c6sc7ccc8ccccc8c7c6ccn5c4cc23)cc1
InChIInChI=1S/C36H22N2OS/c1-39-25-13-10-22(11-14-25)33-27-9-5-3-7-23(27)18-24-19-30-31(20-29(24)33)38-17-16-28-34-26-8-4-2-6-21(26)12-15-32(34)40-35(28)36(38)37-30/h2-20H,1H3
InChIKeyCTULOEDJQCVZLC-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_2', 'substructure': 'N/A'}

Analyze 5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene?
The IUPAC name of 5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene (CID 156501485) is 5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene.
What is the SMILES notation for 5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene?
The canonical SMILES for 5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene is COc1ccc(-c2c3ccccc3cc3cc4nc5c6sc7ccc8ccccc8c7c6ccn5c4cc23)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene?
The InChIKey is CTULOEDJQCVZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2OS/c1-39-25-13-10-22(11-14-25)33-27-9-5-3-7-23(27)18-24-19-30-31(20-29(24)33)38-17-16-28-34-26-8-4-2-6-21(26)12-15-32(34)40-35(28)36(38)37-30/h2-20H,1H3.
What are the key properties of 5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene?
5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-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 5-(4-methoxyphenyl)-19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaene is sourced from PubChem (CID 156501485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).