5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

C46H25N3OS — CID 156515174

IUPAC5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
SMILESc1ccc2c(c1)ccc1c2nc2c3sc4c5ccccc5ccc4c3cc(-c3ccc(-c4ccc5c(c4)Oc4ccnc6cccc-5c46)cc3)n12
InChIInChI=1S/C46H25N3OS/c1-3-8-31-27(6-1)18-21-38-43(31)48-46-45-36(35-20-16-28-7-2-4-9-32(28)44(35)51-45)25-39(49(38)46)29-14-12-26(13-15-29)30-17-19-33-34-10-5-11-37-42(34)40(22-23-47-37)50-41(33)24-30/h1-25H
InChIKeyXFIQJELDHACXKO-UHFFFAOYSA-N
MW667.79 g/mol
LogP12.82
Rot. Bonds2

About 5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (PubChem CID 156515174) has the molecular formula C46H25N3OS and a molecular weight of 667.79 g/mol. Its IUPAC name is 5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.

Molecular Properties

Compound Name5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
PubChem CID156515174
Molecular FormulaC46H25N3OS
Molecular Weight667.79 g/mol
Exact Mass667.17
IUPAC Name5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
SMILESc1ccc2c(c1)ccc1c2nc2c3sc4c5ccccc5ccc4c3cc(-c3ccc(-c4ccc5c(c4)Oc4ccnc6cccc-5c46)cc3)n12
InChIInChI=1S/C46H25N3OS/c1-3-8-31-27(6-1)18-21-38-43(31)48-46-45-36(35-20-16-28-7-2-4-9-32(28)44(35)51-45)25-39(49(38)46)29-14-12-26(13-15-29)30-17-19-33-34-10-5-11-37-42(34)40(22-23-47-37)50-41(33)24-30/h1-25H
InChIKeyXFIQJELDHACXKO-UHFFFAOYSA-N
XLogP12.82
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
The IUPAC name of 5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (CID 156515174) is 5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.
What is the SMILES notation for 5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
The canonical SMILES for 5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is c1ccc2c(c1)ccc1c2nc2c3sc4c5ccccc5ccc4c3cc(-c3ccc(-c4ccc5c(c4)Oc4ccnc6cccc-5c46)cc3)n12.
What is the InChIKey of 5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
The InChIKey is XFIQJELDHACXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N3OS/c1-3-8-31-27(6-1)18-21-38-43(31)48-46-45-36(35-20-16-28-7-2-4-9-32(28)44(35)51-45)25-39(49(38)46)29-14-12-26(13-15-29)30-17-19-33-34-10-5-11-37-42(34)40(22-23-47-37)50-41(33)24-30/h1-25H.
What are the key properties of 5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene has a molecular weight of 667.79 g/mol, XLogP of 12.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-15-yl)phenyl]-8-oxa-12-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is sourced from PubChem (CID 156515174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).