16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene

C36H22N2OS — CID 156501492

IUPAC16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
SMILESCOc1ccc(-c2cc3c(sc4ccc5ccccc5c43)c3nc4c5ccc6ccccc6c5ccc4n23)cc1
InChIInChI=1S/C36H22N2OS/c1-39-24-14-10-23(11-15-24)31-20-29-33-26-9-5-3-7-22(26)13-19-32(33)40-35(29)36-37-34-28-16-12-21-6-2-4-8-25(21)27(28)17-18-30(34)38(31)36/h2-20H,1H3
InChIKeySMKYARLSQDBJKG-UHFFFAOYSA-N
MW530.65 g/mol
LogP9.99
Rot. Bonds2

About 16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene

16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene (PubChem CID 156501492) has the molecular formula C36H22N2OS and a molecular weight of 530.65 g/mol. Its IUPAC name is 16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]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 Name16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
PubChem CID156501492
Molecular FormulaC36H22N2OS
Molecular Weight530.65 g/mol
Exact Mass530.15
IUPAC Name16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
SMILESCOc1ccc(-c2cc3c(sc4ccc5ccccc5c43)c3nc4c5ccc6ccccc6c5ccc4n23)cc1
InChIInChI=1S/C36H22N2OS/c1-39-24-14-10-23(11-15-24)31-20-29-33-26-9-5-3-7-22(26)13-19-32(33)40-35(29)36-37-34-28-16-12-21-6-2-4-8-25(21)27(28)17-18-30(34)38(31)36/h2-20H,1H3
InChIKeySMKYARLSQDBJKG-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 16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]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 16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]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 16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene (CID 156501492) is 16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]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 16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]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 16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene is COc1ccc(-c2cc3c(sc4ccc5ccccc5c43)c3nc4c5ccc6ccccc6c5ccc4n23)cc1.
What is the InChIKey of 16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]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 SMKYARLSQDBJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2OS/c1-39-24-14-10-23(11-15-24)31-20-29-33-26-9-5-3-7-22(26)13-19-32(33)40-35(29)36-37-34-28-16-12-21-6-2-4-8-25(21)27(28)17-18-30(34)38(31)36/h2-20H,1H3.
What are the key properties of 16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene?
16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]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 16-(4-methoxyphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.022,27]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 156501492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).