2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile

C40H21N3OS2 — CID 147529553

IUPAC2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1ccc(N2c3ccccc3Sc3ccccc32)c2c1sc1cc(-c3cc4ccccc4o3)ccc12
InChIInChI=1S/C40H21N3OS2/c41-22-26-9-7-10-27(23-42)38(26)29-18-19-32(43-30-11-2-5-14-35(30)45-36-15-6-3-12-31(36)43)39-28-17-16-25(21-37(28)46-40(29)39)34-20-24-8-1-4-13-33(24)44-34/h1-21H
InChIKeyFMTICKYXTWOPIO-UHFFFAOYSA-N
MW623.76 g/mol
LogP11.81
Rot. Bonds3

About 2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile

2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile (PubChem CID 147529553) has the molecular formula C40H21N3OS2 and a molecular weight of 623.76 g/mol. Its IUPAC name is 2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile
PubChem CID147529553
Molecular FormulaC40H21N3OS2
Molecular Weight623.76 g/mol
Exact Mass623.11
IUPAC Name2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1ccc(N2c3ccccc3Sc3ccccc32)c2c1sc1cc(-c3cc4ccccc4o3)ccc12
InChIInChI=1S/C40H21N3OS2/c41-22-26-9-7-10-27(23-42)38(26)29-18-19-32(43-30-11-2-5-14-35(30)45-36-15-6-3-12-31(36)43)39-28-17-16-25(21-37(28)46-40(29)39)34-20-24-8-1-4-13-33(24)44-34/h1-21H
InChIKeyFMTICKYXTWOPIO-UHFFFAOYSA-N
XLogP11.81
TPSA63.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3,7-diphenylphenothiazin-10-yl)naphthalene-1-carbonitrile
CID 122435285
2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran
CID 138646488
3-[2-[3,7-di(phenothiazin-10-yl)phenothiazin-10-yl]phenyl]benzene-1,2-dicarbonitrile
CID 122435681
3-(1-benzofuran-2-yl)benzonitrile
CID 12624585
2-[4-[4-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-6-yl)phenyl]phenyl]-1-benzofuran
CID 163877703
4-[4-(1-benzofuran-2-yl)phenyl]-2-dibenzothiophen-3-yl-6-(6-phenylnaphthalen-2-yl)pyrimidine;4-[4-(1-benzofuran-2-yl)phenyl]-2-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidine;9-[2-[4-[4-(1-benzofuran-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]phenyl]carbazole
CID 162033114
5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran
CID 138646490
22-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-18-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
CID 163799937
5-(2-phenothiazin-10-ylphenyl)pyridine-2-carbonitrile
CID 146538293
2-pyren-1-yl-1-benzofuran
CID 59390386
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300159
10-(10-phenothiazin-10-ylperylen-3-yl)phenothiazine
CID 20710028

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile (CID 147529553) is 2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1-c1ccc(N2c3ccccc3Sc3ccccc32)c2c1sc1cc(-c3cc4ccccc4o3)ccc12.
What is the InChIKey of 2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile?
The InChIKey is FMTICKYXTWOPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N3OS2/c41-22-26-9-7-10-27(23-42)38(26)29-18-19-32(43-30-11-2-5-14-35(30)45-36-15-6-3-12-31(36)43)39-28-17-16-25(21-37(28)46-40(29)39)34-20-24-8-1-4-13-33(24)44-34/h1-21H.
What are the key properties of 2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile?
2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile has a molecular weight of 623.76 g/mol, XLogP of 11.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-benzofuran-2-yl)-1-phenothiazin-10-yldibenzothiophen-4-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 147529553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).