4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile

C52H26N4 — CID 121329293

IUPAC4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)c(-n2c3ccccc3c3cc4c5c(cccc5c32)-c2ccccc2-4)cc1-n1c2ccccc2c2cc3c4c(cccc4c21)-c1ccccc1-3
InChIInChI=1S/C52H26N4/c53-27-29-23-30(28-54)48(56-46-22-8-6-16-36(46)44-25-42-34-14-4-2-12-32(34)38-18-10-20-40(50(38)42)52(44)56)26-47(29)55-45-21-7-5-15-35(45)43-24-41-33-13-3-1-11-31(33)37-17-9-19-39(49(37)41)51(43)55/h1-26H
InChIKeyPOVDVJSPXPELLQ-UHFFFAOYSA-N
MW706.81 g/mol
LogP13.23
Rot. Bonds2

About 4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile

4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile (PubChem CID 121329293) has the molecular formula C52H26N4 and a molecular weight of 706.81 g/mol. Its IUPAC name is 4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile
PubChem CID121329293
Molecular FormulaC52H26N4
Molecular Weight706.81 g/mol
Exact Mass706.22
IUPAC Name4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)c(-n2c3ccccc3c3cc4c5c(cccc5c32)-c2ccccc2-4)cc1-n1c2ccccc2c2cc3c4c(cccc4c21)-c1ccccc1-3
InChIInChI=1S/C52H26N4/c53-27-29-23-30(28-54)48(56-46-22-8-6-16-36(46)44-25-42-34-14-4-2-12-32(34)38-18-10-20-40(50(38)42)52(44)56)26-47(29)55-45-21-7-5-15-35(45)43-24-41-33-13-3-1-11-31(33)37-17-9-19-39(49(37)41)51(43)55/h1-26H
InChIKeyPOVDVJSPXPELLQ-UHFFFAOYSA-N
XLogP13.23
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

2,5-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)-4-isocyanobenzonitrile
CID 123455074
4-carbazol-9-yl-6-[4-[9-(5-carbazol-9-yl-2,4-dicyanophenyl)carbazol-4-yl]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 132915570
14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile
CID 121386164
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
CID 118301005
3-(3,5-diisocyanophenyl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
CID 153462698
3-[4-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)phenyl]-3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene
CID 149096382
2,5-bis(1,2,3,4-tetrahydroxycarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 146594592
3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
CID 118301033
2,5-bis(9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaen-9-yl)-4,6-diisocyanobenzene-1,3-dicarbonitrile
CID 153462043
4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 121324505
9-[2-[3-(4-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-1-carbonitrile
CID 154958337
5-carbazol-9-yl-3-[2-(2-carbazol-9-ylphenyl)phenyl]benzene-1,2-dicarbonitrile
CID 155080659

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile (CID 121329293) is 4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)c(-n2c3ccccc3c3cc4c5c(cccc5c32)-c2ccccc2-4)cc1-n1c2ccccc2c2cc3c4c(cccc4c21)-c1ccccc1-3.
What is the InChIKey of 4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile?
The InChIKey is POVDVJSPXPELLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26N4/c53-27-29-23-30(28-54)48(56-46-22-8-6-16-36(46)44-25-42-34-14-4-2-12-32(34)38-18-10-20-40(50(38)42)52(44)56)26-47(29)55-45-21-7-5-15-35(45)43-24-41-33-13-3-1-11-31(33)37-17-9-19-39(49(37)41)51(43)55/h1-26H.
What are the key properties of 4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile?
4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile has a molecular weight of 706.81 g/mol, XLogP of 13.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 121329293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).