12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

C32H20N2OS — CID 156501467

IUPAC12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCOc1ccc(-c2cc3ccccc3c3nc4c5sc6ccc7ccccc7c6c5ccn4c23)cc1
InChIInChI=1S/C32H20N2OS/c1-35-22-13-10-20(11-14-22)26-18-21-7-3-5-9-24(21)29-30(26)34-17-16-25-28-23-8-4-2-6-19(23)12-15-27(28)36-31(25)32(34)33-29/h2-18H,1H3
InChIKeyNQZDHSDDPPGQFY-UHFFFAOYSA-N
MW480.59 g/mol
LogP8.84
Rot. Bonds2

About 12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (PubChem CID 156501467) has the molecular formula C32H20N2OS and a molecular weight of 480.59 g/mol. Its IUPAC name is 12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
PubChem CID156501467
Molecular FormulaC32H20N2OS
Molecular Weight480.59 g/mol
Exact Mass480.13
IUPAC Name12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESCOc1ccc(-c2cc3ccccc3c3nc4c5sc6ccc7ccccc7c6c5ccn4c23)cc1
InChIInChI=1S/C32H20N2OS/c1-35-22-13-10-20(11-14-22)26-18-21-7-3-5-9-24(21)29-30(26)34-17-16-25-28-23-8-4-2-6-19(23)12-15-27(28)36-31(25)32(34)33-29/h2-18H,1H3
InChIKeyNQZDHSDDPPGQFY-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 12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 156501467) is 12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is COc1ccc(-c2cc3ccccc3c3nc4c5sc6ccc7ccccc7c6c5ccn4c23)cc1.
What is the InChIKey of 12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The InChIKey is NQZDHSDDPPGQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N2OS/c1-35-22-13-10-20(11-14-22)26-18-21-7-3-5-9-24(21)29-30(26)34-17-16-25-28-23-8-4-2-6-19(23)12-15-27(28)36-31(25)32(34)33-29/h2-18H,1H3.
What are the key properties of 12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-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 12-(4-methoxyphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 156501467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).