2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin

C30H28N4S — CID 160943824

IUPAC2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin
SMILESCCCCCCc1ccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)s1
InChIInChI=1S/C30H28N4S/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/h7-19,32,34H,2-6H2,1H3/b20-15-,21-16-,22-15-,23-16-,24-17-,25-19-,26-17-,29-19-
InChIKeySEOITIGGXCUZBN-WCOVXWFASA-N
MW476.65 g/mol
LogP8.51
Rot. Bonds6

About 2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin

2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin (PubChem CID 160943824) has the molecular formula C30H28N4S and a molecular weight of 476.65 g/mol. Its IUPAC name is 2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin
PubChem CID160943824
Molecular FormulaC30H28N4S
Molecular Weight476.65 g/mol
Exact Mass476.20
IUPAC Name2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin
SMILESCCCCCCc1ccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)s1
InChIInChI=1S/C30H28N4S/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/h7-19,32,34H,2-6H2,1H3/b20-15-,21-16-,22-15-,23-16-,24-17-,25-19-,26-17-,29-19-
InChIKeySEOITIGGXCUZBN-WCOVXWFASA-N
XLogP8.51
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 58.51
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-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin
CID 23024643
2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin
CID 160670225
2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin
CID 70566297
2-(4-propyl-2-pyridinyl)-21,22-dihydroporphyrin
CID 154141632
2-(9,9-dioctylfluoren-1-yl)-21,22-dihydroporphyrin
CID 150029699
2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin
CID 22228529
2-ethyl-21,22-dihydroporphyrin;nickel
CID 174658544
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
azanide;cobalt(2+);21,22-dihydroporphyrin
CID 175060320
2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
CID 23510854
argon;2-phenyl-21,22-dihydroporphyrin
CID 174855611

Frequently Asked Questions

What is the IUPAC name of 2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin?
The IUPAC name of 2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin (CID 160943824) is 2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin.
What is the SMILES notation for 2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin?
The canonical SMILES for 2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin is CCCCCCc1ccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)s1.
What is the InChIKey of 2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin?
The InChIKey is SEOITIGGXCUZBN-WCOVXWFASA-N. The full InChI is InChI=1S/C30H28N4S/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/h7-19,32,34H,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 2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin?
2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin has a molecular weight of 476.65 g/mol, XLogP of 8.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin is sourced from PubChem (CID 160943824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).