14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene

C94H58N6 — CID 158487521

About 14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene

14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene (PubChem CID 158487521) has the molecular formula C94H58N6 and a molecular weight of 1271.54 g/mol. Its IUPAC name is 14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
• PubChem CID: 158487521
• Molecular Formula: C94H58N6
• Molecular Weight: 1271.54 g/mol
• Exact Mass: 1270.47
• IUPAC Name: 14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
• SMILES: c1cc(-c2ccc(-c3ccc4c5c(cccc35)-c3ccccc3-4)cc2)cc(N2c3ccccc3-c3ccccc3-n3c2nc2ccccc23)c1.c1cc(-c2ccc(N3c4ccccc4-c4ccccc4-n4c3nc3ccccc34)cc2)cc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c1
• InChI: InChI=1S/2C47H29N3/c1-2-14-36-35(13-1)40-18-10-17-39-34(27-28-41(36)46(39)40)31-25-23-30(24-26-31)32-11-9-12-33(29-32)49-43-20-6-3-15-37(43)38-16-4-7-21-44(38)50-45-22-8-5-19-42(45)48-47(49)50;1-2-14-36-35(13-1)40-18-10-17-39-34(27-28-41(36)46(39)40)32-12-9-11-31(29-32)30-23-25-33(26-24-30)49-43-20-6-3-15-37(43)38-16-4-7-21-44(38)50-45-22-8-5-19-42(45)48-47(49)50/h2*1-29H
• InChIKey: HIGXWSDTIZGYNG-UHFFFAOYSA-N
• XLogP: 25.22
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1271.54
LogP ≤ 5	25.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The IUPAC name of 14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene (CID 158487521) is 14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene.

What is the SMILES notation for 14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The canonical SMILES for 14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene is c1cc(-c2ccc(-c3ccc4c5c(cccc35)-c3ccccc3-4)cc2)cc(N2c3ccccc3-c3ccccc3-n3c2nc2ccccc23)c1.c1cc(-c2ccc(N3c4ccccc4-c4ccccc4-n4c3nc3ccccc34)cc2)cc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c1.

What is the InChIKey of 14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The InChIKey is HIGXWSDTIZGYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H29N3/c1-2-14-36-35(13-1)40-18-10-17-39-34(27-28-41(36)46(39)40)31-25-23-30(24-26-31)32-11-9-12-33(29-32)49-43-20-6-3-15-37(43)38-16-4-7-21-44(38)50-45-22-8-5-19-42(45)48-47(49)50;1-2-14-36-35(13-1)40-18-10-17-39-34(27-28-41(36)46(39)40)32-12-9-11-31(29-32)30-23-25-33(26-24-30)49-43-20-6-3-15-37(43)38-16-4-7-21-44(38)50-45-22-8-5-19-42(45)48-47(49)50/h2*1-29H.

What are the key properties of 14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene has a molecular weight of 1271.54 g/mol, XLogP of 25.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;14-[4-(3-fluoranthen-3-ylphenyl)phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene is sourced from PubChem (CID 158487521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).