9,18-bis(3-fluorophenyl)-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-dodecaene

C36H21F2N3 — CID 156533455

About 9,18-bis(3-fluorophenyl)-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-dodecaene

9,18-bis(3-fluorophenyl)-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-dodecaene (PubChem CID 156533455) has the molecular formula C36H21F2N3 and a molecular weight of 533.58 g/mol. Its IUPAC name is 9,18-bis(3-fluorophenyl)-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-dodecaene.

Molecular Properties

• Compound Name: 9,18-bis(3-fluorophenyl)-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-dodecaene
• PubChem CID: 156533455
• Molecular Formula: C36H21F2N3
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.17
• IUPAC Name: 9,18-bis(3-fluorophenyl)-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-dodecaene
• SMILES: Fc1cccc(-n2c3ccccc3c3c4[nH]c5ccccc5c4c4c(c5ccccc5n4-c4cccc(F)c4)c32)c1
• InChI: InChI=1S/C36H21F2N3/c37-21-9-7-11-23(19-21)40-29-17-5-2-14-26(29)32-34-31(25-13-1-4-16-28(25)39-34)35-33(36(32)40)27-15-3-6-18-30(27)41(35)24-12-8-10-22(38)20-24/h1-20,39H
• InChIKey: ODDTYBKUJMDDEU-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 25.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9,18-bis(3-fluorophenyl)-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-dodecaene?

The IUPAC name of 9,18-bis(3-fluorophenyl)-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-dodecaene (CID 156533455) is 9,18-bis(3-fluorophenyl)-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-dodecaene.

What is the SMILES notation for 9,18-bis(3-fluorophenyl)-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-dodecaene?

The canonical SMILES for 9,18-bis(3-fluorophenyl)-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-dodecaene is Fc1cccc(-n2c3ccccc3c3c4[nH]c5ccccc5c4c4c(c5ccccc5n4-c4cccc(F)c4)c32)c1.

What is the InChIKey of 9,18-bis(3-fluorophenyl)-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-dodecaene?

The InChIKey is ODDTYBKUJMDDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21F2N3/c37-21-9-7-11-23(19-21)40-29-17-5-2-14-26(29)32-34-31(25-13-1-4-16-28(25)39-34)35-33(36(32)40)27-15-3-6-18-30(27)41(35)24-12-8-10-22(38)20-24/h1-20,39H.

What are the key properties of 9,18-bis(3-fluorophenyl)-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-dodecaene?

9,18-bis(3-fluorophenyl)-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-dodecaene has a molecular weight of 533.58 g/mol, XLogP of 9.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,18-bis(3-fluorophenyl)-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-dodecaene is sourced from PubChem (CID 156533455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).