5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin

C29H12F8N4 — CID 175430410

IUPAC5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin
SMILESC=CCC1=C(c2ccccc2)C2=N/C1=C(/F)C1=N/C(=C(/F)C3=N/C(=C(/F)C4=N/C(=C\2)C=C4F)C(F)=C3F)C(F)=C1F
InChIInChI=1S/C29H12F8N4/c1-2-6-13-16(11-7-4-3-5-8-11)15-10-12-9-14(30)25(38-12)22(36)27-18(32)20(34)29(41-27)23(37)28-19(33)17(31)26(40-28)21(35)24(13)39-15/h2-5,7-10H,1,6H2/b12-10-,15-10-,24-21+,25-22+,26-21+,27-22+,28-23+,29-23+
InChIKeyNZARXKIKUNCIEG-VMNNDJRRSA-N
MW568.43 g/mol
LogP8.43
Rot. Bonds3

About 5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin

5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin (PubChem CID 175430410) has the molecular formula C29H12F8N4 and a molecular weight of 568.43 g/mol. Its IUPAC name is 5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin.

Molecular Properties

Compound Name5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin
PubChem CID175430410
Molecular FormulaC29H12F8N4
Molecular Weight568.43 g/mol
Exact Mass568.09
IUPAC Name5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin
SMILESC=CCC1=C(c2ccccc2)C2=N/C1=C(/F)C1=N/C(=C(/F)C3=N/C(=C(/F)C4=N/C(=C\2)C=C4F)C(F)=C3F)C(F)=C1F
InChIInChI=1S/C29H12F8N4/c1-2-6-13-16(11-7-4-3-5-8-11)15-10-12-9-14(30)25(38-12)22(36)27-18(32)20(34)29(41-27)23(37)28-19(33)17(31)26(40-28)21(35)24(13)39-15/h2-5,7-10H,1,6H2/b12-10-,15-10-,24-21+,25-22+,26-21+,27-22+,28-23+,29-23+
InChIKeyNZARXKIKUNCIEG-VMNNDJRRSA-N
XLogP8.43
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.43
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin?
The IUPAC name of 5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin (CID 175430410) is 5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin.
What is the SMILES notation for 5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin?
The canonical SMILES for 5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin is C=CCC1=C(c2ccccc2)C2=N/C1=C(/F)C1=N/C(=C(/F)C3=N/C(=C(/F)C4=N/C(=C\2)C=C4F)C(F)=C3F)C(F)=C1F.
What is the InChIKey of 5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin?
The InChIKey is NZARXKIKUNCIEG-VMNNDJRRSA-N. The full InChI is InChI=1S/C29H12F8N4/c1-2-6-13-16(11-7-4-3-5-8-11)15-10-12-9-14(30)25(38-12)22(36)27-18(32)20(34)29(41-27)23(37)28-19(33)17(31)26(40-28)21(35)24(13)39-15/h2-5,7-10H,1,6H2/b12-10-,15-10-,24-21+,25-22+,26-21+,27-22+,28-23+,29-23+.
What are the key properties of 5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin?
5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin has a molecular weight of 568.43 g/mol, XLogP of 8.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,8,10,12,13,15,17-octafluoro-2-phenyl-3-prop-2-enylporphyrin is sourced from PubChem (CID 175430410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).