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

C52H32F12N4O2 — CID 102296628

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

1-[(5Z,9Z,15Z,19Z)-23-acetyl-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-22,24-dihydroporphyrin-21-yl]ethanone (PubChem CID 102296628) has the molecular formula C52H32F12N4O2 and a molecular weight of 972.83 g/mol. Its IUPAC name is 1-[(5Z,9Z,15Z,19Z)-23-acetyl-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-22,24-dihydroporphyrin-21-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(5Z,9Z,15Z,19Z)-23-acetyl-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-22,24-dihydroporphyrin-21-yl]ethanone
• PubChem CID: 102296628
• Molecular Formula: C52H32F12N4O2
• Molecular Weight: 972.83 g/mol
• Exact Mass: 972.23
• IUPAC Name: 1-[(5Z,9Z,15Z,19Z)-23-acetyl-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-22,24-dihydroporphyrin-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)c1c(C(F)(F)F)c(C(F)(F)F)c(n1C(C)=O)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1
• InChI: InChI=1S/C52H32F12N4O2/c1-27(69)67-45-37(29-15-7-3-8-16-29)33-23-25-35(65-33)39(31-19-11-5-12-20-31)47-43(51(59,60)61)44(52(62,63)64)48(68(47)28(2)70)40(32-21-13-6-14-22-32)36-26-24-34(66-36)38(30-17-9-4-10-18-30)46(67)42(50(56,57)58)41(45)49(53,54)55/h3-26,65-66H,1-2H3/b37-33-,38-34-,39-35-,40-36-,45-37-,46-38-,47-39-,48-40-
• InChIKey: XGBSRJLRXNCJKH-HHCYEGAWSA-N
• XLogP: 10.64
• TPSA: 75.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.83
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(5Z,9Z,15Z,19Z)-23-acetyl-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-22,24-dihydroporphyrin-21-yl]ethanone (CID 102296628) is 1-[(5Z,9Z,15Z,19Z)-23-acetyl-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-22,24-dihydroporphyrin-21-yl]ethanone.

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

The canonical SMILES for 1-[(5Z,9Z,15Z,19Z)-23-acetyl-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-22,24-dihydroporphyrin-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)c1c(C(F)(F)F)c(C(F)(F)F)c(n1C(C)=O)/C(c1ccccc1)=c1/cc/c([nH]1)=C/2c1ccccc1.

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

The InChIKey is XGBSRJLRXNCJKH-HHCYEGAWSA-N. The full InChI is InChI=1S/C52H32F12N4O2/c1-27(69)67-45-37(29-15-7-3-8-16-29)33-23-25-35(65-33)39(31-19-11-5-12-20-31)47-43(51(59,60)61)44(52(62,63)64)48(68(47)28(2)70)40(32-21-13-6-14-22-32)36-26-24-34(66-36)38(30-17-9-4-10-18-30)46(67)42(50(56,57)58)41(45)49(53,54)55/h3-26,65-66H,1-2H3/b37-33-,38-34-,39-35-,40-36-,45-37-,46-38-,47-39-,48-40-.

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

1-[(5Z,9Z,15Z,19Z)-23-acetyl-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-22,24-dihydroporphyrin-21-yl]ethanone has a molecular weight of 972.83 g/mol, XLogP of 10.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z,9Z,15Z,19Z)-23-acetyl-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-22,24-dihydroporphyrin-21-yl]ethanone is sourced from PubChem (CID 102296628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).