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

C51H34F12N4O — CID 102296631

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

3-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]propan-1-ol (PubChem CID 102296631) has the molecular formula C51H34F12N4O and a molecular weight of 946.84 g/mol. Its IUPAC name is 3-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]propan-1-ol
• PubChem CID: 102296631
• Molecular Formula: C51H34F12N4O
• Molecular Weight: 946.84 g/mol
• Exact Mass: 946.25
• IUPAC Name: 3-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]propan-1-ol
• SMILES: OCCCn1c2c(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/C51H34F12N4O/c52-48(53,54)40-41(49(55,56)57)45-37(29-16-7-2-8-17-29)33-23-25-35(65-33)39(31-20-11-4-12-21-31)47-43(51(61,62)63)42(50(58,59)60)46(67(47)26-13-27-68)38(30-18-9-3-10-19-30)34-24-22-32(64-34)36(44(40)66-45)28-14-5-1-6-15-28/h1-12,14-25,64-66,68H,13,26-27H2/b36-32-,37-33-,38-34-,39-35-,44-36-,45-37-,46-38-,47-39-
• InChIKey: FCVKPCMXFXMWBE-LOKHDCSBSA-N
• XLogP: 10.23
• TPSA: 72.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.84
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]propan-1-ol (CID 102296631) is 3-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]propan-1-ol.

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

The canonical SMILES for 3-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]propan-1-ol is OCCCn1c2c(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 3-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]propan-1-ol?

The InChIKey is FCVKPCMXFXMWBE-LOKHDCSBSA-N. The full InChI is InChI=1S/C51H34F12N4O/c52-48(53,54)40-41(49(55,56)57)45-37(29-16-7-2-8-17-29)33-23-25-35(65-33)39(31-20-11-4-12-21-31)47-43(51(61,62)63)42(50(58,59)60)46(67(47)26-13-27-68)38(30-18-9-3-10-19-30)34-24-22-32(64-34)36(44(40)66-45)28-14-5-1-6-15-28/h1-12,14-25,64-66,68H,13,26-27H2/b36-32-,37-33-,38-34-,39-35-,44-36-,45-37-,46-38-,47-39-.

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

3-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]propan-1-ol has a molecular weight of 946.84 g/mol, XLogP of 10.23, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z,9Z,15Z,19Z)-5,10,15,20-tetraphenyl-2,3,12,13-tetrakis(trifluoromethyl)-23,24-dihydro-22H-porphyrin-21-yl]propan-1-ol is sourced from PubChem (CID 102296631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).