2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin

C39H45N5 — CID 23024643

IUPAC2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin
SMILESCCCCCCCCCCCCCCc1cccnc1-c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3
InChIInChI=1S/C39H45N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-29-16-14-23-40-39(29)37-27-36-26-34-20-19-32(42-34)24-30-17-18-31(41-30)25-33-21-22-35(43-33)28-38(37)44-36/h14,16-28,42,44H,2-13,15H2,1H3/b30-24-,31-25-,32-24-,33-25-,34-26-,35-28-,36-26-,38-28-
InChIKeyKVLXQBLGKIOVES-PVWYUWAGSA-N
MW583.82 g/mol
LogP10.96
Rot. Bonds14

About 2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin

2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin (PubChem CID 23024643) has the molecular formula C39H45N5 and a molecular weight of 583.82 g/mol. Its IUPAC name is 2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin
PubChem CID23024643
Molecular FormulaC39H45N5
Molecular Weight583.82 g/mol
Exact Mass583.37
IUPAC Name2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin
SMILESCCCCCCCCCCCCCCc1cccnc1-c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3
InChIInChI=1S/C39H45N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-29-16-14-23-40-39(29)37-27-36-26-34-20-19-32(42-34)24-30-17-18-31(41-30)25-33-21-22-35(43-33)28-38(37)44-36/h14,16-28,42,44H,2-13,15H2,1H3/b30-24-,31-25-,32-24-,33-25-,34-26-,35-28-,36-26-,38-28-
InChIKeyKVLXQBLGKIOVES-PVWYUWAGSA-N
XLogP10.96
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.82
LogP ≤ 510.96
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

2-undecyl-21,22-dihydroporphyrin
CID 70152692
2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin
CID 160943824
2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin
CID 160670225
2-(4-propyl-2-pyridinyl)-21,22-dihydroporphyrin
CID 154141632
21,22-dihydroporphyrin;1-hexadecyl-9H-fluorene;thieno[3,4-b]pyrazine
CID 174649906
CID 157119570
CID 157119570
2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin
CID 150029699
2-ethyl-21,22-dihydroporphyrin;nickel
CID 174658544
argon;2-phenyl-21,22-dihydroporphyrin
CID 174855611
bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid
CID 174943279
2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
CID 23510854
cobalt;21,22-dihydroporphyrin;ethanol
CID 174944613

Frequently Asked Questions

What is the IUPAC name of 2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin?
The IUPAC name of 2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin (CID 23024643) is 2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin?
The canonical SMILES for 2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin is CCCCCCCCCCCCCCc1cccnc1-c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.
What is the InChIKey of 2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin?
The InChIKey is KVLXQBLGKIOVES-PVWYUWAGSA-N. The full InChI is InChI=1S/C39H45N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-29-16-14-23-40-39(29)37-27-36-26-34-20-19-32(42-34)24-30-17-18-31(41-30)25-33-21-22-35(43-33)28-38(37)44-36/h14,16-28,42,44H,2-13,15H2,1H3/b30-24-,31-25-,32-24-,33-25-,34-26-,35-28-,36-26-,38-28-.
What are the key properties of 2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin?
2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin has a molecular weight of 583.82 g/mol, XLogP of 10.96, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 23024643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).