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

C47H29N3 — CID 142397343

About 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-[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 142397343) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 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-[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: 142397343
• Molecular Formula: C47H29N3
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.24
• IUPAC Name: 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(N3c4ccccc4-c4ccccc4-n4c3nc3ccccc34)cc2)cc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c1
• InChI: InChI=1S/C47H29N3/c1-2-14-36-35(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/h1-29H
• InChIKey: GSZMNVMSJXIHRD-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 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-[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 142397343) is 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-[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-[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(N3c4ccccc4-c4ccccc4-n4c3nc3ccccc34)cc2)cc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c1.

What is the InChIKey of 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 GSZMNVMSJXIHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-2-14-36-35(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/h1-29H.

What are the key properties of 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-[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 635.77 g/mol, XLogP of 12.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 142397343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).