13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin

C42H46F4N4O — CID 163446405

IUPAC13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin
SMILESCCCCCCCCCCCCCCCCOc1c(F)c(F)c(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)c(F)c1F
InChIInChI=1S/C42H46F4N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-51-42-40(45)38(43)37(39(44)41(42)46)35-26-34-25-32-19-18-30(48-32)23-28-16-17-29(47-28)24-31-20-21-33(49-31)27-36(35)50-34/h16-21,23-27,47-48H,2-15,22H2,1H3/b28-23-,29-24-,30-23-,31-24-,32-25-,33-27-,34-25-,36-27-
InChIKeyZDRRHOLTKVLHCJ-QYZFLPDDSA-N
MW698.85 g/mol
LogP12.49
Rot. Bonds17

About 13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin

13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin (PubChem CID 163446405) has the molecular formula C42H46F4N4O and a molecular weight of 698.85 g/mol. Its IUPAC name is 13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin
PubChem CID163446405
Molecular FormulaC42H46F4N4O
Molecular Weight698.85 g/mol
Exact Mass698.36
IUPAC Name13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin
SMILESCCCCCCCCCCCCCCCCOc1c(F)c(F)c(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)c(F)c1F
InChIInChI=1S/C42H46F4N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-51-42-40(45)38(43)37(39(44)41(42)46)35-26-34-25-32-19-18-30(48-32)23-28-16-17-29(47-28)24-31-20-21-33(49-31)27-36(35)50-34/h16-21,23-27,47-48H,2-15,22H2,1H3/b28-23-,29-24-,30-23-,31-24-,32-25-,33-27-,34-25-,36-27-
InChIKeyZDRRHOLTKVLHCJ-QYZFLPDDSA-N
XLogP12.49
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.85
LogP ≤ 512.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

13-(2,6-difluorophenyl)-21,22-dihydroporphyrin
CID 158548276
2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin
CID 160670225
7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin
CID 175559257
iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin
CID 162251253
bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride
CID 161166779
cobalt;21,22-dihydroporphyrin;ethanol
CID 174944613
10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin
CID 132535798
manganese;13-phenyl-21,22-dihydroporphyrin
CID 161047080
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
2-undecyl-21,22-dihydroporphyrin
CID 70152692
5,10,15,20-tetrakis(4-butoxy-2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin
CID 136745176
7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 173083984

Frequently Asked Questions

What is the IUPAC name of 13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin?
The IUPAC name of 13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin (CID 163446405) is 13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin is CCCCCCCCCCCCCCCCOc1c(F)c(F)c(C2=Cc3cc4ccc(cc5ccc(cc6nc(cc2n3)C=C6)[nH]5)[nH]4)c(F)c1F.
What is the InChIKey of 13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin?
The InChIKey is ZDRRHOLTKVLHCJ-QYZFLPDDSA-N. The full InChI is InChI=1S/C42H46F4N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-51-42-40(45)38(43)37(39(44)41(42)46)35-26-34-25-32-19-18-30(48-32)23-28-16-17-29(47-28)24-31-20-21-33(49-31)27-36(35)50-34/h16-21,23-27,47-48H,2-15,22H2,1H3/b28-23-,29-24-,30-23-,31-24-,32-25-,33-27-,34-25-,36-27-.
What are the key properties of 13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin?
13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin has a molecular weight of 698.85 g/mol, XLogP of 12.49, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 163446405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).