2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione

C49H21F10N5O2 — CID 122394705

About 2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione

2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione (PubChem CID 122394705) has the molecular formula C49H21F10N5O2 and a molecular weight of 901.72 g/mol. Its IUPAC name is 2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione
• PubChem CID: 122394705
• Molecular Formula: C49H21F10N5O2
• Molecular Weight: 901.72 g/mol
• Exact Mass: 901.15
• IUPAC Name: 2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione
• SMILES: O=C1c2cc3ccccc3cc2C(=O)N1c1cccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c1
• InChI: InChI=1S/C49H21F10N5O2/c50-38-36(39(51)43(55)46(58)42(38)54)34-29-10-8-25(60-29)26-9-11-30(61-26)35(37-40(52)44(56)47(59)45(57)41(37)53)32-15-13-28(63-32)33(27-12-14-31(34)62-27)21-6-3-7-22(16-21)64-48(65)23-17-19-4-1-2-5-20(19)18-24(23)49(64)66/h1-18,60-62H/b26-25-,33-27-,33-28-,34-29+,34-31+,35-30+,35-32+
• InChIKey: JJBQGDKQFAITET-CAGJYZOBSA-N
• XLogP: 13.04
• TPSA: 97.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.72
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione?

The IUPAC name of 2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione (CID 122394705) is 2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione is O=C1c2cc3ccccc3cc2C(=O)N1c1cccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c1.

What is the InChIKey of 2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione?

The InChIKey is JJBQGDKQFAITET-CAGJYZOBSA-N. The full InChI is InChI=1S/C49H21F10N5O2/c50-38-36(39(51)43(55)46(58)42(38)54)34-29-10-8-25(60-29)26-9-11-30(61-26)35(37-40(52)44(56)47(59)45(57)41(37)53)32-15-13-28(63-32)33(27-12-14-31(34)62-27)21-6-3-7-22(16-21)64-48(65)23-17-19-4-1-2-5-20(19)18-24(23)49(64)66/h1-18,60-62H/b26-25-,33-27-,33-28-,34-29+,34-31+,35-30+,35-32+.

What are the key properties of 2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione?

2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione has a molecular weight of 901.72 g/mol, XLogP of 13.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 122394705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).