3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol

C34H16F10N4O — CID 135450262

IUPAC3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol
SMILESCC1(C)C(O)=C2/C=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C=C/1N2
InChIInChI=1S/C34H16F10N4O/c1-34(2)18-10-12-4-6-14(46-12)20(22-25(37)29(41)32(44)30(42)26(22)38)16-8-7-15(47-16)19(21-23(35)27(39)31(43)28(40)24(21)36)13-5-3-11(45-13)9-17(48-18)33(34)49/h3-10,48-49H,1-2H3/b11-9-,18-10-,19-15+,20-14+
InChIKeyFVZBKTLDTJXAMB-JHKQSGJFSA-N
MW686.51 g/mol
LogP8.41
Rot. Bonds2

About 3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol

3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol (PubChem CID 135450262) has the molecular formula C34H16F10N4O and a molecular weight of 686.51 g/mol. Its IUPAC name is 3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol
PubChem CID135450262
Molecular FormulaC34H16F10N4O
Molecular Weight686.51 g/mol
Exact Mass686.12
IUPAC Name3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol
SMILESCC1(C)C(O)=C2/C=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C=C/1N2
InChIInChI=1S/C34H16F10N4O/c1-34(2)18-10-12-4-6-14(46-12)20(22-25(37)29(41)32(44)30(42)26(22)38)16-8-7-15(47-16)19(21-23(35)27(39)31(43)28(40)24(21)36)13-5-3-11(45-13)9-17(48-18)33(34)49/h3-10,48-49H,1-2H3/b11-9-,18-10-,19-15+,20-14+
InChIKeyFVZBKTLDTJXAMB-JHKQSGJFSA-N
XLogP8.41
TPSA69.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.51
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol?
The IUPAC name of 3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol (CID 135450262) is 3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol.
What is the SMILES notation for 3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol?
The canonical SMILES for 3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol is CC1(C)C(O)=C2/C=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C(c3c(F)c(F)c(F)c(F)c3F)=C3/C=CC(=N3)/C=C/1N2.
What is the InChIKey of 3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol?
The InChIKey is FVZBKTLDTJXAMB-JHKQSGJFSA-N. The full InChI is InChI=1S/C34H16F10N4O/c1-34(2)18-10-12-4-6-14(46-12)20(22-25(37)29(41)32(44)30(42)26(22)38)16-8-7-15(47-16)19(21-23(35)27(39)31(43)28(40)24(21)36)13-5-3-11(45-13)9-17(48-18)33(34)49/h3-10,48-49H,1-2H3/b11-9-,18-10-,19-15+,20-14+.
What are the key properties of 3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol?
3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol has a molecular weight of 686.51 g/mol, XLogP of 8.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-10,15-bis(2,3,4,5,6-pentafluorophenyl)-21H-porphyrin-2-ol is sourced from PubChem (CID 135450262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).