2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile

C52H26N4O2 — CID 121328546

IUPAC2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4oc5ccc6ccccc6c5c4c32)c(C#N)cc1-n1c2ccccc2c2ccc3oc4ccc5ccccc5c4c3c21
InChIInChI=1S/C52H26N4O2/c53-27-31-26-42(56-40-16-8-6-14-36(40)38-20-24-46-50(52(38)56)48-34-12-4-2-10-30(34)18-22-44(48)58-46)32(28-54)25-41(31)55-39-15-7-5-13-35(39)37-19-23-45-49(51(37)55)47-33-11-3-1-9-29(33)17-21-43(47)57-45/h1-26H
InChIKeyXLWRPLBVZSVGDC-UHFFFAOYSA-N
MW738.81 g/mol
LogP13.73
Rot. Bonds2

About 2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile

2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile (PubChem CID 121328546) has the molecular formula C52H26N4O2 and a molecular weight of 738.81 g/mol. Its IUPAC name is 2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
PubChem CID121328546
Molecular FormulaC52H26N4O2
Molecular Weight738.81 g/mol
Exact Mass738.21
IUPAC Name2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc4oc5ccc6ccccc6c5c4c32)c(C#N)cc1-n1c2ccccc2c2ccc3oc4ccc5ccccc5c4c3c21
InChIInChI=1S/C52H26N4O2/c53-27-31-26-42(56-40-16-8-6-14-36(40)38-20-24-46-50(52(38)56)48-34-12-4-2-10-30(34)18-22-44(48)58-46)32(28-54)25-41(31)55-39-15-7-5-13-35(39)37-19-23-45-49(51(37)55)47-33-11-3-1-9-29(33)17-21-43(47)57-45/h1-26H
InChIKeyXLWRPLBVZSVGDC-UHFFFAOYSA-N
XLogP13.73
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.81
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile with MolForge

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Related Compounds

2,5-bis(9-oxa-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-24-yl)benzene-1,4-dicarbonitrile
CID 121329229
2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
CID 121328964
4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 121324505
2,5-bis([1]benzofuro[3,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462380
2-benzo[c]carbazol-7-yl-5-[9-(N-phenylanilino)-[1]benzofuro[3,2-a]carbazol-12-yl]benzene-1,4-dicarbonitrile
CID 121328873
23-(4-phenylphenyl)-12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 122465779
2,5-bis(24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328528
2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166572233
2-benzo[c]carbazol-7-yl-5-([1]benzofuro[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328536
2-benzo[a]carbazol-11-ylbenzene-1,4-dicarbonitrile
CID 121329049
2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(10-phenylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 163939483
2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 121328730

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile (CID 121328546) is 2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile is N#Cc1cc(-n2c3ccccc3c3ccc4oc5ccc6ccccc6c5c4c32)c(C#N)cc1-n1c2ccccc2c2ccc3oc4ccc5ccccc5c4c3c21.
What is the InChIKey of 2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile?
The InChIKey is XLWRPLBVZSVGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26N4O2/c53-27-31-26-42(56-40-16-8-6-14-36(40)38-20-24-46-50(52(38)56)48-34-12-4-2-10-30(34)18-22-44(48)58-46)32(28-54)25-41(31)55-39-15-7-5-13-35(39)37-19-23-45-49(51(37)55)47-33-11-3-1-9-29(33)17-21-43(47)57-45/h1-26H.
What are the key properties of 2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile?
2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile has a molecular weight of 738.81 g/mol, XLogP of 13.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(12-oxa-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 121328546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).