21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile

C41H24N2S — CID 140932016

IUPAC21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1ccccc1-c1cc(-c3cccc4c3sc3ccccc34)ccc1-c1c-2ccn1-c1ccccc1
InChIInChI=1S/C41H24N2S/c42-25-26-17-19-32-35-21-22-43(28-9-2-1-3-10-28)40(35)34-20-18-27(24-38(34)31-12-5-4-11-30(31)37(32)23-26)29-14-8-15-36-33-13-6-7-16-39(33)44-41(29)36/h1-24H/b35-32-,37-30-,38-31-,40-34+
InChIKeyARSXPANBHSCHJO-YGUXURAUSA-N
MW576.72 g/mol
LogP11.37
Rot. Bonds2

About 21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile

21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile (PubChem CID 140932016) has the molecular formula C41H24N2S and a molecular weight of 576.72 g/mol. Its IUPAC name is 21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile.

Molecular Properties

Compound Name21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile
PubChem CID140932016
Molecular FormulaC41H24N2S
Molecular Weight576.72 g/mol
Exact Mass576.17
IUPAC Name21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile
SMILESN#Cc1ccc2c(c1)-c1ccccc1-c1cc(-c3cccc4c3sc3ccccc34)ccc1-c1c-2ccn1-c1ccccc1
InChIInChI=1S/C41H24N2S/c42-25-26-17-19-32-35-21-22-43(28-9-2-1-3-10-28)40(35)34-20-18-27(24-38(34)31-12-5-4-11-30(31)37(32)23-26)29-14-8-15-36-33-13-6-7-16-39(33)44-41(29)36/h1-24H/b35-32-,37-30-,38-31-,40-34+
InChIKeyARSXPANBHSCHJO-YGUXURAUSA-N
XLogP11.37
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile with MolForge

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Related Compounds

6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354094
9-(3-dibenzothiophen-4-ylphenyl)carbazole-3,6-dicarbonitrile
CID 121298270
6-[2,4,6-tris(2-deuteriopropan-2-yl)-3-(7-dibenzothiophen-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile
CID 140920269
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
5,10-di(dibenzothiophen-4-yl)-23,26-diphenyl-23,26-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14,16,18,20,22(27)-dodecaene
CID 134428168
5,10-di(dibenzothiophen-4-yl)-23,26-diphenyl-23,26-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14,16,18,20,22(27),24-tridecaene
CID 134428261
3-dibenzothiophen-4-yl-5-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393176
3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile
CID 146354722
8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355023
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 138599575
6-[3-(3-cyanophenyl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354725
4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile
CID 147170995

Frequently Asked Questions

What is the IUPAC name of 21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile?
The IUPAC name of 21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile (CID 140932016) is 21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile.
What is the SMILES notation for 21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile?
The canonical SMILES for 21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile is N#Cc1ccc2c(c1)-c1ccccc1-c1cc(-c3cccc4c3sc3ccccc34)ccc1-c1c-2ccn1-c1ccccc1.
What is the InChIKey of 21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile?
The InChIKey is ARSXPANBHSCHJO-YGUXURAUSA-N. The full InChI is InChI=1S/C41H24N2S/c42-25-26-17-19-32-35-21-22-43(28-9-2-1-3-10-28)40(35)34-20-18-27(24-38(34)31-12-5-4-11-30(31)37(32)23-26)29-14-8-15-36-33-13-6-7-16-39(33)44-41(29)36/h1-24H/b35-32-,37-30-,38-31-,40-34+.
What are the key properties of 21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile?
21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile has a molecular weight of 576.72 g/mol, XLogP of 11.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-dibenzothiophen-4-yl-3-phenyl-3-azapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(19),2(6),4,7(12),8,10,13,15,17,20,22-undecaene-10-carbonitrile is sourced from PubChem (CID 140932016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).