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

C49H20BrF10N5O2 — CID 102201220

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

2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione (PubChem CID 102201220) has the molecular formula C49H20BrF10N5O2 and a molecular weight of 980.62 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]-6-bromobenzo[de]isoquinoline-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]-6-bromobenzo[de]isoquinoline-1,3-dione
• PubChem CID: 102201220
• Molecular Formula: C49H20BrF10N5O2
• Molecular Weight: 980.62 g/mol
• Exact Mass: 979.06
• IUPAC Name: 2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3c(Br)ccc(c23)C(=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/C49H20BrF10N5O2/c50-23-8-7-22-33-20(23)5-2-6-21(33)48(66)65(49(22)67)19-4-1-3-18(17-19)32-26-13-15-30(63-26)34(36-38(51)42(55)46(59)43(56)39(36)52)28-11-9-24(61-28)25-10-12-29(62-25)35(31-16-14-27(32)64-31)37-40(53)44(57)47(60)45(58)41(37)54/h1-17,61-63H/b25-24-,32-26-,32-27-,34-28+,34-30+,35-29+,35-31+
• InChIKey: WZWMUSVOJCHYDB-RFXRFVEVSA-N
• XLogP: 13.80
• TPSA: 97.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.62
LogP ≤ 5	13.80
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]-6-bromobenzo[de]isoquinoline-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]-6-bromobenzo[de]isoquinoline-1,3-dione (CID 102201220) is 2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]-6-bromobenzo[de]isoquinoline-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]-6-bromobenzo[de]isoquinoline-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]-6-bromobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Br)ccc(c23)C(=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]-6-bromobenzo[de]isoquinoline-1,3-dione?

The InChIKey is WZWMUSVOJCHYDB-RFXRFVEVSA-N. The full InChI is InChI=1S/C49H20BrF10N5O2/c50-23-8-7-22-33-20(23)5-2-6-21(33)48(66)65(49(22)67)19-4-1-3-18(17-19)32-26-13-15-30(63-26)34(36-38(51)42(55)46(59)43(56)39(36)52)28-11-9-24(61-28)25-10-12-29(62-25)35(31-16-14-27(32)64-31)37-40(53)44(57)47(60)45(58)41(37)54/h1-17,61-63H/b25-24-,32-26-,32-27-,34-28+,34-30+,35-29+,35-31+.

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]-6-bromobenzo[de]isoquinoline-1,3-dione?

2-[3-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]phenyl]-6-bromobenzo[de]isoquinoline-1,3-dione has a molecular weight of 980.62 g/mol, XLogP of 13.80, 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]-6-bromobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102201220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).