21,23-bis(1-benzothiophen-3-yl)porphyrin

C36H22N4S2 — CID 140573293

IUPAC21,23-bis(1-benzothiophen-3-yl)porphyrin
SMILESC1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)n5-c1csc2ccccc12)C=C4)n3-c1csc2ccccc12
InChIInChI=1S/C36H22N4S2/c1-3-7-35-31(5-1)33(21-41-35)39-27-13-14-28(39)18-24-10-12-26(38-24)20-30-16-15-29(19-25-11-9-23(17-27)37-25)40(30)34-22-42-36-8-4-2-6-32(34)36/h1-22H/b23-17-,24-18-,25-19-,26-20-,27-17-,28-18-,29-19-,30-20-
InChIKeySTGSVOJBVDULKS-ZGMLUQTOSA-N
MW574.73 g/mol
LogP10.01
Rot. Bonds2

About 21,23-bis(1-benzothiophen-3-yl)porphyrin

21,23-bis(1-benzothiophen-3-yl)porphyrin (PubChem CID 140573293) has the molecular formula C36H22N4S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 21,23-bis(1-benzothiophen-3-yl)porphyrin.

Molecular Properties

Compound Name21,23-bis(1-benzothiophen-3-yl)porphyrin
PubChem CID140573293
Molecular FormulaC36H22N4S2
Molecular Weight574.73 g/mol
Exact Mass574.13
IUPAC Name21,23-bis(1-benzothiophen-3-yl)porphyrin
SMILESC1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)n5-c1csc2ccccc12)C=C4)n3-c1csc2ccccc12
InChIInChI=1S/C36H22N4S2/c1-3-7-35-31(5-1)33(21-41-35)39-27-13-14-28(39)18-24-10-12-26(38-24)20-30-16-15-29(19-25-11-9-23(17-27)37-25)40(30)34-22-42-36-8-4-2-6-32(34)36/h1-22H/b23-17-,24-18-,25-19-,26-20-,27-17-,28-18-,29-19-,30-20-
InChIKeySTGSVOJBVDULKS-ZGMLUQTOSA-N
XLogP10.01
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,7R)-4-(1-benzothiophen-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91230006
1-(1-benzothiophen-3-yl)piperazine;hydrochloride
CID 57425075
1-(1-benzothiophen-3-yl)-3,6-dihydro-2H-pyridine
CID 70211493
3-methyl-1-benzothiophene;zinc
CID 70563074
1-(1-benzothiophen-3-ylmethyl)-4-phenylpiperidine-2,6-dione
CID 2826170
6,12,21,27-tetranaphthalen-1-yl-6,12,21,27-tetrazaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene
CID 20740992
8-dibenzofuran-2-yl-5-[3-(8-dibenzofuran-2-ylpyrido[4,3-b]indol-5-yl)-1-benzothiophen-5-yl]pyrido[4,3-b]indole
CID 90251052
2-(1-benzothiophen-3-yl)-1-(2,6-dimethyl-4-pyridinyl)ethanone
CID 107502507
3-(2-bromophenyl)-1-benzothiophene
CID 134529579
5-(1-benzothiophen-3-yl)-2,3-dihydro-1H-tetrazole
CID 170201826
2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine
CID 80550933
3-(1-benzothiophen-3-yl)-5-chloro-1,2,4-oxadiazole
CID 62698853

Frequently Asked Questions

What is the IUPAC name of 21,23-bis(1-benzothiophen-3-yl)porphyrin?
The IUPAC name of 21,23-bis(1-benzothiophen-3-yl)porphyrin (CID 140573293) is 21,23-bis(1-benzothiophen-3-yl)porphyrin.
What is the SMILES notation for 21,23-bis(1-benzothiophen-3-yl)porphyrin?
The canonical SMILES for 21,23-bis(1-benzothiophen-3-yl)porphyrin is C1=Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)n5-c1csc2ccccc12)C=C4)n3-c1csc2ccccc12.
What is the InChIKey of 21,23-bis(1-benzothiophen-3-yl)porphyrin?
The InChIKey is STGSVOJBVDULKS-ZGMLUQTOSA-N. The full InChI is InChI=1S/C36H22N4S2/c1-3-7-35-31(5-1)33(21-41-35)39-27-13-14-28(39)18-24-10-12-26(38-24)20-30-16-15-29(19-25-11-9-23(17-27)37-25)40(30)34-22-42-36-8-4-2-6-32(34)36/h1-22H/b23-17-,24-18-,25-19-,26-20-,27-17-,28-18-,29-19-,30-20-.
What are the key properties of 21,23-bis(1-benzothiophen-3-yl)porphyrin?
21,23-bis(1-benzothiophen-3-yl)porphyrin has a molecular weight of 574.73 g/mol, XLogP of 10.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21,23-bis(1-benzothiophen-3-yl)porphyrin is sourced from PubChem (CID 140573293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).