7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin

C30H28N4O — CID 175559257

IUPAC7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin
SMILESCCCCCCc1ccc(C2=Cc3cc4ccc(cc5nc(cc6ccc(cc2n3)[nH]6)C=C5)[nH]4)o1
InChIInChI=1S/C30H28N4O/c1-2-3-4-5-6-27-13-14-30(35-27)28-18-26-17-24-10-9-22(32-24)15-20-7-8-21(31-20)16-23-11-12-25(33-23)19-29(28)34-26/h7-19,32-33H,2-6H2,1H3/b20-15-,21-16-,22-15-,23-16-,24-17-,25-19-,26-17-,29-19-
InChIKeyXJWFWJISJVJDPD-WCOVXWFASA-N
MW460.58 g/mol
LogP7.79
Rot. Bonds6

About 7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin

7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin (PubChem CID 175559257) has the molecular formula C30H28N4O and a molecular weight of 460.58 g/mol. Its IUPAC name is 7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin
PubChem CID175559257
Molecular FormulaC30H28N4O
Molecular Weight460.58 g/mol
Exact Mass460.23
IUPAC Name7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin
SMILESCCCCCCc1ccc(C2=Cc3cc4ccc(cc5nc(cc6ccc(cc2n3)[nH]6)C=C5)[nH]4)o1
InChIInChI=1S/C30H28N4O/c1-2-3-4-5-6-27-13-14-30(35-27)28-18-26-17-24-10-9-22(32-24)15-20-7-8-21(31-20)16-23-11-12-25(33-23)19-29(28)34-26/h7-19,32-33H,2-6H2,1H3/b20-15-,21-16-,22-15-,23-16-,24-17-,25-19-,26-17-,29-19-
InChIKeyXJWFWJISJVJDPD-WCOVXWFASA-N
XLogP7.79
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin
CID 163446405
2-undecyl-21,22-dihydroporphyrin
CID 70152692
7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 174990477
8-(10,20-dihexyl-21,23-dihydroporphyrin-5-yl)-5,15-dihexyl-21,23-dihydroporphyrin
CID 135448344
7-(4-chlorophenyl)-21,23-dihydroporphyrin;vanadium
CID 175047395
10,12,13,23-tetrahexyl-21H-porphyrin
CID 66685161
2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin
CID 160943824
7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 173083984
bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid
CID 174943279
cobalt;21,22-dihydroporphyrin;ethanol
CID 174944613
manganese;13-phenyl-21,22-dihydroporphyrin
CID 161047080
bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride
CID 161166779

Frequently Asked Questions

What is the IUPAC name of 7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin?
The IUPAC name of 7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin (CID 175559257) is 7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin is CCCCCCc1ccc(C2=Cc3cc4ccc(cc5nc(cc6ccc(cc2n3)[nH]6)C=C5)[nH]4)o1.
What is the InChIKey of 7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin?
The InChIKey is XJWFWJISJVJDPD-WCOVXWFASA-N. The full InChI is InChI=1S/C30H28N4O/c1-2-3-4-5-6-27-13-14-30(35-27)28-18-26-17-24-10-9-22(32-24)15-20-7-8-21(31-20)16-23-11-12-25(33-23)19-29(28)34-26/h7-19,32-33H,2-6H2,1H3/b20-15-,21-16-,22-15-,23-16-,24-17-,25-19-,26-17-,29-19-.
What are the key properties of 7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin?
7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin has a molecular weight of 460.58 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 175559257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).