(10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin

C40H17F15N4 — CID 16679823

About (10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin

(10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin (PubChem CID 16679823) has the molecular formula C40H17F15N4 and a molecular weight of 838.57 g/mol. Its IUPAC name is (10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin.

Molecular Properties

• Compound Name: (10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin
• PubChem CID: 16679823
• Molecular Formula: C40H17F15N4
• Molecular Weight: 838.57 g/mol
• Exact Mass: 838.12
• IUPAC Name: (10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin
• SMILES: CC1(C)c2ccc([nH]2)/C(c2c(F)c(F)c(F)c(F)c2F)=C2/C=CC(=N2)/C(c2c(F)c(F)c(F)c(F)c2F)=c2/cc/c([nH]2)=C(\c2c(F)c(F)c(F)c(F)c2F)c2ccc1[nH]2
• InChI: InChI=1S/C40H17F15N4/c1-40(2)17-9-7-15(58-17)20(23-27(43)33(49)38(54)34(50)28(23)44)13-5-3-11(56-13)19(22-25(41)31(47)37(53)32(48)26(22)42)12-4-6-14(57-12)21(16-8-10-18(40)59-16)24-29(45)35(51)39(55)36(52)30(24)46/h3-10,56,58-59H,1-2H3/b19-11+,20-13+,21-14+
• InChIKey: CRWDGOYOAVFQJG-NZCNXQSHSA-N
• XLogP: 9.31
• TPSA: 59.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.57
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin?

The IUPAC name of (10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin (CID 16679823) is (10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin.

What is the SMILES notation for (10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin?

The canonical SMILES for (10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin is CC1(C)c2ccc([nH]2)/C(c2c(F)c(F)c(F)c(F)c2F)=C2/C=CC(=N2)/C(c2c(F)c(F)c(F)c(F)c2F)=c2/cc/c([nH]2)=C(\c2c(F)c(F)c(F)c(F)c2F)c2ccc1[nH]2.

What is the InChIKey of (10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin?

The InChIKey is CRWDGOYOAVFQJG-NZCNXQSHSA-N. The full InChI is InChI=1S/C40H17F15N4/c1-40(2)17-9-7-15(58-17)20(23-27(43)33(49)38(54)34(50)28(23)44)13-5-3-11(56-13)19(22-25(41)31(47)37(53)32(48)26(22)42)12-4-6-14(57-12)21(16-8-10-18(40)59-16)24-29(45)35(51)39(55)36(52)30(24)46/h3-10,56,58-59H,1-2H3/b19-11+,20-13+,21-14+.

What are the key properties of (10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin?

(10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin has a molecular weight of 838.57 g/mol, XLogP of 9.31, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z,14Z,19Z)-5,5-dimethyl-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-porphyrin is sourced from PubChem (CID 16679823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).