1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone

C50H30F12N4O — CID 102296626

About 1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone

1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone (PubChem CID 102296626) has the molecular formula C50H30F12N4O and a molecular weight of 930.79 g/mol. Its IUPAC name is 1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone
• PubChem CID: 102296626
• Molecular Formula: C50H30F12N4O
• Molecular Weight: 930.79 g/mol
• Exact Mass: 930.22
• IUPAC Name: 1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone
• SMILES: CC(=O)n1c2c(C(F)(F)F)c(C(F)(F)F)c1/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1[nH]c(c(C(F)(F)F)c1C(F)(F)F)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1
• InChI: InChI=1S/C50H30F12N4O/c1-26(67)66-45-37(29-18-10-4-11-19-29)33-24-22-31(63-33)35(27-14-6-2-7-15-27)43-39(47(51,52)53)40(48(54,55)56)44(65-43)36(28-16-8-3-9-17-28)32-23-25-34(64-32)38(30-20-12-5-13-21-30)46(66)42(50(60,61)62)41(45)49(57,58)59/h2-25,63-65H,1H3/b35-31-,36-32-,37-33-,38-34-,43-35-,44-36-,45-37-,46-38-
• InChIKey: BHHFCBKWEOIWFM-GCRGVDATSA-N
• XLogP: 10.51
• TPSA: 69.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.79
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone?

The IUPAC name of 1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone (CID 102296626) is 1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone.

What is the SMILES notation for 1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone?

The canonical SMILES for 1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone is CC(=O)n1c2c(C(F)(F)F)c(C(F)(F)F)c1/C(c1ccccc1)=c1/cc/c([nH]1)=C(\c1ccccc1)c1[nH]c(c(C(F)(F)F)c1C(F)(F)F)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1.

What is the InChIKey of 1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone?

The InChIKey is BHHFCBKWEOIWFM-GCRGVDATSA-N. The full InChI is InChI=1S/C50H30F12N4O/c1-26(67)66-45-37(29-18-10-4-11-19-29)33-24-22-31(63-33)35(27-14-6-2-7-15-27)43-39(47(51,52)53)40(48(54,55)56)44(65-43)36(28-16-8-3-9-17-28)32-23-25-34(64-32)38(30-20-12-5-13-21-30)46(66)42(50(60,61)62)41(45)49(57,58)59/h2-25,63-65H,1H3/b35-31-,36-32-,37-33-,38-34-,43-35-,44-36-,45-37-,46-38-.

What are the key properties of 1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone?

1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone has a molecular weight of 930.79 g/mol, XLogP of 10.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]ethanone is sourced from PubChem (CID 102296626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).