4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine

C50H33N7S — CID 171844809

About 4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine

4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine (PubChem CID 171844809) has the molecular formula C50H33N7S and a molecular weight of 763.93 g/mol. Its IUPAC name is 4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine.

Molecular Properties

• Compound Name: 4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine
• PubChem CID: 171844809
• Molecular Formula: C50H33N7S
• Molecular Weight: 763.93 g/mol
• Exact Mass: 763.25
• IUPAC Name: 4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine
• SMILES: Cn1c2ccccc2c2c1c1c(c3c4ccccc4n(-c4ccc(Sc5ccc(C#N)cc5C#N)cc4)c32)N(c2ccccn2)c2ccccc2C1.c1ccncc1
• InChI: InChI=1S/C45H28N6S.C5H5N/c1-49-37-14-6-3-11-33(37)41-43(49)35-25-29-10-2-5-13-36(29)51(40-16-8-9-23-48-40)44(35)42-34-12-4-7-15-38(34)50(45(41)42)31-18-20-32(21-19-31)52-39-22-17-28(26-46)24-30(39)27-47;1-2-4-6-5-3-1/h2-24H,25H2,1H3;1-5H
• InChIKey: XIUVDXQYZHMXOF-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 86.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.93
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine?

The IUPAC name of 4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine (CID 171844809) is 4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine.

What is the SMILES notation for 4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine?

The canonical SMILES for 4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine is Cn1c2ccccc2c2c1c1c(c3c4ccccc4n(-c4ccc(Sc5ccc(C#N)cc5C#N)cc4)c32)N(c2ccccn2)c2ccccc2C1.c1ccncc1.

What is the InChIKey of 4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine?

The InChIKey is XIUVDXQYZHMXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N6S.C5H5N/c1-49-37-14-6-3-11-33(37)41-43(49)35-25-29-10-2-5-13-36(29)51(40-16-8-9-23-48-40)44(35)42-34-12-4-7-15-38(34)50(45(41)42)31-18-20-32(21-19-31)52-39-22-17-28(26-46)24-30(39)27-47;1-2-4-6-5-3-1/h2-24H,25H2,1H3;1-5H.

What are the key properties of 4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine?

4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine has a molecular weight of 763.93 g/mol, XLogP of 12.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(18-methyl-28-pyridin-2-yl-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]sulfanylbenzene-1,3-dicarbonitrile;pyridine is sourced from PubChem (CID 171844809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).