(E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol

C40H49F3N4O — CID 15907641

IUPAC(E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2/C=C/C(O)C(F)(F)F)C(CC)=C4CC)c(CC)c3CC)c(CC)c1CC
InChIInChI=1S/C40H49F3N4O/c1-9-22-24(11-3)33-20-35-26(13-5)28(15-7)38(46-35)30(17-18-37(48)40(41,42)43)39-29(16-8)27(14-6)36(47-39)21-34-25(12-4)23(10-2)32(45-34)19-31(22)44-33/h17-21,37,44-45,48H,9-16H2,1-8H3/b18-17+,31-19-,32-19-,33-20-,34-21-,35-20-,36-21-,38-30-,39-30-
InChIKeyVNXVEVNWWRPAEP-LNMJKTORSA-N
MW658.85 g/mol
LogP10.96
Rot. Bonds10

About (E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol

(E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol (PubChem CID 15907641) has the molecular formula C40H49F3N4O and a molecular weight of 658.85 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol
PubChem CID15907641
Molecular FormulaC40H49F3N4O
Molecular Weight658.85 g/mol
Exact Mass658.39
IUPAC Name(E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2/C=C/C(O)C(F)(F)F)C(CC)=C4CC)c(CC)c3CC)c(CC)c1CC
InChIInChI=1S/C40H49F3N4O/c1-9-22-24(11-3)33-20-35-26(13-5)28(15-7)38(46-35)30(17-18-37(48)40(41,42)43)39-29(16-8)27(14-6)36(47-39)21-34-25(12-4)23(10-2)32(45-34)19-31(22)44-33/h17-21,37,44-45,48H,9-16H2,1-8H3/b18-17+,31-19-,32-19-,33-20-,34-21-,35-20-,36-21-,38-30-,39-30-
InChIKeyVNXVEVNWWRPAEP-LNMJKTORSA-N
XLogP10.96
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 510.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol with MolForge

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Related Compounds

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copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 135742550
2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin;platinum
CID 154702828
3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin
CID 177401899
1-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)prop-2-en-1-ol
CID 177482117
2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin
CID 14134958
formaldehyde;2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin;ruthenium
CID 87387789
2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
CID 100952744
1-(11,12,16,21,22,26-hexaethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19,21-undecaen-17-yl)ethanol
CID 23583304
(E)-3-(2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-23,24-dihydroporphyrin-5-yl)prop-2-en-1-ol
CID 10280227
2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin
CID 153425392
2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
CID 173381578

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol?
The IUPAC name of (E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol (CID 15907641) is (E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol?
The canonical SMILES for (E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol is CCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2/C=C/C(O)C(F)(F)F)C(CC)=C4CC)c(CC)c3CC)c(CC)c1CC.
What is the InChIKey of (E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol?
The InChIKey is VNXVEVNWWRPAEP-LNMJKTORSA-N. The full InChI is InChI=1S/C40H49F3N4O/c1-9-22-24(11-3)33-20-35-26(13-5)28(15-7)38(46-35)30(17-18-37(48)40(41,42)43)39-29(16-8)27(14-6)36(47-39)21-34-25(12-4)23(10-2)32(45-34)19-31(22)44-33/h17-21,37,44-45,48H,9-16H2,1-8H3/b18-17+,31-19-,32-19-,33-20-,34-21-,35-20-,36-21-,38-30-,39-30-.
What are the key properties of (E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol?
(E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol has a molecular weight of 658.85 g/mol, XLogP of 10.96, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-(2,3,7,8,12,13,17,18-octaethyl-23,24-dihydroporphyrin-5-yl)but-3-en-2-ol is sourced from PubChem (CID 15907641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).