2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile

C45H23N5Se — CID 171468572

IUPAC2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
SMILESCC1(C)c2cc(-c3ccc4c(c3)C(=C(C#N)C#N)c3cc5c(cc3-4)-c3ccccc3C5=C(C#N)C#N)[se]c2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C45H23N5Se/c1-45(2)37-12-7-11-31-29-9-5-6-13-39(29)50(43(31)37)44-38(45)19-40(51-44)24-14-15-28-33-17-32-27-8-3-4-10-30(27)41(25(20-46)21-47)35(32)18-36(33)42(34(28)16-24)26(22-48)23-49/h3-19H,1-2H3
InChIKeyMMQRCSJHWLVEGG-UHFFFAOYSA-N
MW712.67 g/mol
LogP9.81
Rot. Bonds1

About 2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile

2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile (PubChem CID 171468572) has the molecular formula C45H23N5Se and a molecular weight of 712.67 g/mol. Its IUPAC name is 2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
PubChem CID171468572
Molecular FormulaC45H23N5Se
Molecular Weight712.67 g/mol
Exact Mass713.11
IUPAC Name2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
SMILESCC1(C)c2cc(-c3ccc4c(c3)C(=C(C#N)C#N)c3cc5c(cc3-4)-c3ccccc3C5=C(C#N)C#N)[se]c2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C45H23N5Se/c1-45(2)37-12-7-11-31-29-9-5-6-13-39(29)50(43(31)37)44-38(45)19-40(51-44)24-14-15-28-33-17-32-27-8-3-4-10-30(27)41(25(20-46)21-47)35(32)18-36(33)42(34(28)16-24)26(22-48)23-49/h3-19H,1-2H3
InChIKeyMMQRCSJHWLVEGG-UHFFFAOYSA-N
XLogP9.81
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.67
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
13,13-dimethyl-5-naphthalen-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892852
1-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9-naphthalen-2-ylcarbazole
CID 129312405
5-(4-fluoranthen-8-ylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 118580618
2-[9-(9,9-dimethylfluoren-2-yl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 155357432
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-phenylcarbazole
CID 129312013
3-(9,9-dimethylfluoren-3-yl)-9-[8-(9,9-dimethylfluoren-2-yl)fluoranthen-3-yl]carbazole
CID 71291314
13,13-dimethyl-5-[2-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70893107
9-[7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dimethylfluoren-2-yl]carbazole
CID 58676147
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 145009902
3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 146226406
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4,6-diphenylpyrimidin-2-yl)carbazole
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Frequently Asked Questions

What is the IUPAC name of 2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The IUPAC name of 2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile (CID 171468572) is 2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile.
What is the SMILES notation for 2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The canonical SMILES for 2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile is CC1(C)c2cc(-c3ccc4c(c3)C(=C(C#N)C#N)c3cc5c(cc3-4)-c3ccccc3C5=C(C#N)C#N)[se]c2-n2c3ccccc3c3cccc1c32.
What is the InChIKey of 2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The InChIKey is MMQRCSJHWLVEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N5Se/c1-45(2)37-12-7-11-31-29-9-5-6-13-39(29)50(43(31)37)44-38(45)19-40(51-44)24-14-15-28-33-17-32-27-8-3-4-10-30(27)41(25(20-46)21-47)35(32)18-36(33)42(34(28)16-24)26(22-48)23-49/h3-19H,1-2H3.
What are the key properties of 2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile has a molecular weight of 712.67 g/mol, XLogP of 9.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(dicyanomethylidene)-8-(7,7-dimethyl-3-selena-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile is sourced from PubChem (CID 171468572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).