2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin

C28H18N4S — CID 70566297

IUPAC2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin
SMILESC1=Cc2cc3ccc(cc4cc(-c5cc6ccccc6s5)c(cc5nc(cc1n2)C=C5)[nH]4)[nH]3
InChIInChI=1S/C28H18N4S/c1-2-4-27-17(3-1)11-28(33-27)25-15-24-14-22-8-7-20(30-22)12-18-5-6-19(29-18)13-21-9-10-23(31-21)16-26(25)32-24/h1-16,30,32H/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,26-16-
InChIKeyOOLJLAPSLACUBC-QACVNNBASA-N
MW442.55 g/mol
LogP7.54
Rot. Bonds1

About 2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin

2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin (PubChem CID 70566297) has the molecular formula C28H18N4S and a molecular weight of 442.55 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin
PubChem CID70566297
Molecular FormulaC28H18N4S
Molecular Weight442.55 g/mol
Exact Mass442.13
IUPAC Name2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin
SMILESC1=Cc2cc3ccc(cc4cc(-c5cc6ccccc6s5)c(cc5nc(cc1n2)C=C5)[nH]4)[nH]3
InChIInChI=1S/C28H18N4S/c1-2-4-27-17(3-1)11-28(33-27)25-15-24-14-22-8-7-20(30-22)12-18-5-6-19(29-18)13-21-9-10-23(31-21)16-26(25)32-24/h1-16,30,32H/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,26-16-
InChIKeyOOLJLAPSLACUBC-QACVNNBASA-N
XLogP7.54
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
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2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin
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2-(21,22-dihydroporphyrin-2-yl)benzenesulfonic acid
CID 19382115
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
3-(21,22-dihydroporphyrin-2-yl)aniline;manganese
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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin?
The IUPAC name of 2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin (CID 70566297) is 2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin is C1=Cc2cc3ccc(cc4cc(-c5cc6ccccc6s5)c(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin?
The InChIKey is OOLJLAPSLACUBC-QACVNNBASA-N. The full InChI is InChI=1S/C28H18N4S/c1-2-4-27-17(3-1)11-28(33-27)25-15-24-14-22-8-7-20(30-22)12-18-5-6-19(29-18)13-21-9-10-23(31-21)16-26(25)32-24/h1-16,30,32H/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,26-16-.
What are the key properties of 2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin?
2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin has a molecular weight of 442.55 g/mol, XLogP of 7.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-21,22-dihydroporphyrin is sourced from PubChem (CID 70566297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).