2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile

C44H26N4 — CID 102236405

IUPAC2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1cc2c(cc1C3=C(C#N)C#N)-c1cc3c(cc1C2=C(C#N)C#N)-c1ccccc1C3(C)C
InChIInChI=1S/C44H26N4/c1-43(2)37-11-7-5-9-25(37)31-15-35-29(17-39(31)43)27-13-34-28(14-33(27)41(35)23(19-45)20-46)30-18-40-32(16-36(30)42(34)24(21-47)22-48)26-10-6-8-12-38(26)44(40,3)4/h5-18H,1-4H3
InChIKeyACASBSMPXVLFNV-UHFFFAOYSA-N
MW610.72 g/mol
LogP9.96
Rot. Bonds

About 2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile

2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile (PubChem CID 102236405) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile.

Molecular Properties

Compound Name2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile
PubChem CID102236405
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1cc2c(cc1C3=C(C#N)C#N)-c1cc3c(cc1C2=C(C#N)C#N)-c1ccccc1C3(C)C
InChIInChI=1S/C44H26N4/c1-43(2)37-11-7-5-9-25(37)31-15-35-29(17-39(31)43)27-13-34-28(14-33(27)41(35)23(19-45)20-46)30-18-40-32(16-36(30)42(34)24(21-47)22-48)26-10-6-8-12-38(26)44(40,3)4/h5-18H,1-4H3
InChIKeyACASBSMPXVLFNV-UHFFFAOYSA-N
XLogP9.96
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile with MolForge

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Related Compounds

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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
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4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile
CID 89024618
10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;ethane
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12,12,28,28,44,44,60,60-octamethylheptadecacyclo[48.14.0.02,17.03,15.05,13.06,11.018,33.019,31.021,29.022,27.034,49.035,47.037,45.038,43.051,63.053,61.054,59]tetrahexaconta-1(50),2(17),3,5(13),6,8,10,14,18(33),19,21(29),22,24,26,30,34(49),35,37(45),38,40,42,46,51,53(61),54,56,58,62-octacosaene
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Frequently Asked Questions

What is the IUPAC name of 2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile?
The IUPAC name of 2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile (CID 102236405) is 2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile.
What is the SMILES notation for 2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile?
The canonical SMILES for 2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile is CC1(C)c2ccccc2-c2cc3c(cc21)-c1cc2c(cc1C3=C(C#N)C#N)-c1cc3c(cc1C2=C(C#N)C#N)-c1ccccc1C3(C)C.
What is the InChIKey of 2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile?
The InChIKey is ACASBSMPXVLFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-43(2)37-11-7-5-9-25(37)31-15-35-29(17-39(31)43)27-13-34-28(14-33(27)41(35)23(19-45)20-46)30-18-40-32(16-36(30)42(34)24(21-47)22-48)26-10-6-8-12-38(26)44(40,3)4/h5-18H,1-4H3.
What are the key properties of 2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile?
2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile has a molecular weight of 610.72 g/mol, XLogP of 9.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[34-(dicyanomethylidene)-7,7,24,24-tetramethyl-17-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaenylidene]propanedinitrile is sourced from PubChem (CID 102236405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).