16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene

C32H20N2OS — CID 156501514

IUPAC16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene
SMILESCOc1ccc(-c2cn3c4ccc5ccccc5c4nc3c3sc4cc5ccccc5cc4c23)cc1
InChIInChI=1S/C32H20N2OS/c1-35-23-13-10-20(11-14-23)26-18-34-27-15-12-19-6-4-5-9-24(19)30(27)33-32(34)31-29(26)25-16-21-7-2-3-8-22(21)17-28(25)36-31/h2-18H,1H3
InChIKeySMJAFECVZJUFBS-UHFFFAOYSA-N
MW480.59 g/mol
LogP8.84
Rot. Bonds2

About 16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene

16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene (PubChem CID 156501514) has the molecular formula C32H20N2OS and a molecular weight of 480.59 g/mol. Its IUPAC name is 16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene.

Molecular Properties

Compound Name16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene
PubChem CID156501514
Molecular FormulaC32H20N2OS
Molecular Weight480.59 g/mol
Exact Mass480.13
IUPAC Name16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene
SMILESCOc1ccc(-c2cn3c4ccc5ccccc5c4nc3c3sc4cc5ccccc5cc4c23)cc1
InChIInChI=1S/C32H20N2OS/c1-35-23-13-10-20(11-14-23)26-18-34-27-15-12-19-6-4-5-9-24(19)30(27)33-32(34)31-29(26)25-16-21-7-2-3-8-22(21)17-28(25)36-31/h2-18H,1H3
InChIKeySMJAFECVZJUFBS-UHFFFAOYSA-N
XLogP8.84
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene?
The IUPAC name of 16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene (CID 156501514) is 16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene.
What is the SMILES notation for 16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene?
The canonical SMILES for 16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene is COc1ccc(-c2cn3c4ccc5ccccc5c4nc3c3sc4cc5ccccc5cc4c23)cc1.
What is the InChIKey of 16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene?
The InChIKey is SMJAFECVZJUFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2OS/c1-35-23-13-10-20(11-14-23)26-18-34-27-15-12-19-6-4-5-9-24(19)30(27)33-32(34)31-29(26)25-16-21-7-2-3-8-22(21)17-28(25)36-31/h2-18H,1H3.
What are the key properties of 16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene?
16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene has a molecular weight of 480.59 g/mol, XLogP of 8.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 156501514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).