4-(27-phenyl-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)benzonitrile

C37H22N4 — CID 156570992

About 4-(27-phenyl-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)benzonitrile

4-(27-phenyl-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)benzonitrile (PubChem CID 156570992) has the molecular formula C37H22N4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-(27-phenyl-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)benzonitrile.

Molecular Properties

• Compound Name: 4-(27-phenyl-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)benzonitrile
• PubChem CID: 156570992
• Molecular Formula: C37H22N4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.18
• IUPAC Name: 4-(27-phenyl-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)benzonitrile
• SMILES: N#Cc1ccc(-n2c3ccccc3c3c4c(c5ccccc5n4-c4ccccc4)c4[nH]c5ccccc5c4c32)cc1
• InChI: InChI=1S/C37H22N4/c38-22-23-18-20-25(21-19-23)41-31-17-9-6-14-28(31)34-36(41)32-26-12-4-7-15-29(26)39-35(32)33-27-13-5-8-16-30(27)40(37(33)34)24-10-2-1-3-11-24/h1-21,39H
• InChIKey: HPDIVUPACIRJNY-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 49.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(27-phenyl-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)benzonitrile?

The IUPAC name of 4-(27-phenyl-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)benzonitrile (CID 156570992) is 4-(27-phenyl-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)benzonitrile.

What is the SMILES notation for 4-(27-phenyl-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)benzonitrile?

The canonical SMILES for 4-(27-phenyl-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)benzonitrile is N#Cc1ccc(-n2c3ccccc3c3c4c(c5ccccc5n4-c4ccccc4)c4[nH]c5ccccc5c4c32)cc1.

What is the InChIKey of 4-(27-phenyl-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)benzonitrile?

The InChIKey is HPDIVUPACIRJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4/c38-22-23-18-20-25(21-19-23)41-31-17-9-6-14-28(31)34-36(41)32-26-12-4-7-15-29(26)39-35(32)33-27-13-5-8-16-30(27)40(37(33)34)24-10-2-1-3-11-24/h1-21,39H.

What are the key properties of 4-(27-phenyl-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)benzonitrile?

4-(27-phenyl-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)benzonitrile has a molecular weight of 522.61 g/mol, XLogP of 9.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(27-phenyl-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)benzonitrile is sourced from PubChem (CID 156570992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).