5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile

C48H27N7S — CID 171844681

About 5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile

5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile (PubChem CID 171844681) has the molecular formula C48H27N7S and a molecular weight of 733.86 g/mol. Its IUPAC name is 5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile
• PubChem CID: 171844681
• Molecular Formula: C48H27N7S
• Molecular Weight: 733.86 g/mol
• Exact Mass: 733.20
• IUPAC Name: 5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(Sc2ccc(-n3c4ccccc4c4c3c3c5ccccc5n(-c5ccccn5)c3c3c5ccccc5n(-c5ccccn5)c43)cc2)c1
• InChI: InChI=1S/C48H27N7S/c49-28-30-25-31(29-50)27-34(26-30)56-33-21-19-32(20-22-33)53-38-14-4-1-11-35(38)43-46(53)44-36-12-2-5-15-39(36)54(41-17-7-9-23-51-41)48(44)45-37-13-3-6-16-40(37)55(47(43)45)42-18-8-10-24-52-42/h1-27H
• InChIKey: QWTOBXOXBVSLTA-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 88.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.86
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile?

The IUPAC name of 5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile (CID 171844681) is 5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(Sc2ccc(-n3c4ccccc4c4c3c3c5ccccc5n(-c5ccccn5)c3c3c5ccccc5n(-c5ccccn5)c43)cc2)c1.

What is the InChIKey of 5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile?

The InChIKey is QWTOBXOXBVSLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N7S/c49-28-30-25-31(29-50)27-34(26-30)56-33-21-19-32(20-22-33)53-38-14-4-1-11-35(38)43-46(53)44-36-12-2-5-15-39(36)54(41-17-7-9-23-51-41)48(44)45-37-13-3-6-16-40(37)55(47(43)45)42-18-8-10-24-52-42/h1-27H.

What are the key properties of 5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile?

5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile has a molecular weight of 733.86 g/mol, XLogP of 11.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 171844681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).