4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C55H36N6 — CID 118635695

About 4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118635695) has the molecular formula C55H36N6 and a molecular weight of 780.93 g/mol. Its IUPAC name is 4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118635695
• Molecular Formula: C55H36N6
• Molecular Weight: 780.93 g/mol
• Exact Mass: 780.30
• IUPAC Name: 4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccccc1)c1c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(C#N)cc5)n4)cc3)c21
• InChI: InChI=1S/C55H36N6/c1-55(2)43-22-12-9-19-40(43)48-49(55)51-47(42-21-11-14-24-45(42)61(51)38-17-7-4-8-18-38)46-41-20-10-13-23-44(41)60(50(46)48)39-31-29-37(30-32-39)54-58-52(35-15-5-3-6-16-35)57-53(59-54)36-27-25-34(33-56)26-28-36/h3-32H,1-2H3
• InChIKey: BWAVQHOBJLDZME-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 72.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.93
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 118635695) is 4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccccc1)c1c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(C#N)cc5)n4)cc3)c21.

What is the InChIKey of 4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is BWAVQHOBJLDZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N6/c1-55(2)43-22-12-9-19-40(43)48-49(55)51-47(42-21-11-14-24-45(42)61(51)38-17-7-4-8-18-38)46-41-20-10-13-23-44(41)60(50(46)48)39-31-29-37(30-32-39)54-58-52(35-15-5-3-6-16-35)57-53(59-54)36-27-25-34(33-56)26-28-36/h3-32H,1-2H3.

What are the key properties of 4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 780.93 g/mol, XLogP of 13.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(18,18-dimethyl-21-phenyl-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118635695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).