2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile

C81H48N4 — CID 140961220

IUPAC2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile
SMILES[2H]C([2H])([2H])c1cccc2c1nc1n(-c3ccc4c(c3)-c3ccccc3-c3cc(-c5cccc(-c6ccc7c8cccc9c8-c8c(cccc8c8ccccc8c7c6)c6ccccc6c6ccccc96)c5C#N)ccc3-c3ccccc3-4)c3ccccc3n21
InChIInChI=1S/C81H48N4/c1-48-18-14-37-77-80(48)83-81-84(75-35-12-13-36-76(75)85(77)81)51-40-43-65-57-22-3-2-21-56(57)64-41-38-49(44-71(64)62-27-10-11-28-63(62)73(65)46-51)52-29-15-30-53(74(52)47-82)50-39-42-66-70-34-17-32-68-59-24-7-5-20-55(59)54-19-4-6-23-58(54)67-31-16-33-69(78(67)79(68)70)60-25-8-9-26-61(60)72(66)45-50/h2-46H,1H3/b55-54-,64-56-,65-57-,67-58-,68-59-,69-60-,70-66-,71-62-,72-61-,73-63-,79-78-/i1D3
InChIKeyBNGHLHCMSMHIKN-DRNLCKFJSA-N
MW1080.32 g/mol
LogP21.51
Rot. Bonds4

About 2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile

2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile (PubChem CID 140961220) has the molecular formula C81H48N4 and a molecular weight of 1080.32 g/mol. Its IUPAC name is 2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile.

Molecular Properties

Compound Name2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile
PubChem CID140961220
Molecular FormulaC81H48N4
Molecular Weight1080.32 g/mol
Exact Mass1079.41
IUPAC Name2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile
SMILES[2H]C([2H])([2H])c1cccc2c1nc1n(-c3ccc4c(c3)-c3ccccc3-c3cc(-c5cccc(-c6ccc7c8cccc9c8-c8c(cccc8c8ccccc8c7c6)c6ccccc6c6ccccc96)c5C#N)ccc3-c3ccccc3-4)c3ccccc3n21
InChIInChI=1S/C81H48N4/c1-48-18-14-37-77-80(48)83-81-84(75-35-12-13-36-76(75)85(77)81)51-40-43-65-57-22-3-2-21-56(57)64-41-38-49(44-71(64)62-27-10-11-28-63(62)73(65)46-51)52-29-15-30-53(74(52)47-82)50-39-42-66-70-34-17-32-68-59-24-7-5-20-55(59)54-19-4-6-23-58(54)67-31-16-33-69(78(67)79(68)70)60-25-8-9-26-61(60)72(66)45-50/h2-46H,1H3/b55-54-,64-56-,65-57-,67-58-,68-59-,69-60-,70-66-,71-62-,72-61-,73-63-,79-78-/i1D3
InChIKeyBNGHLHCMSMHIKN-DRNLCKFJSA-N
XLogP21.51
TPSA46.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.32
LogP ≤ 521.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile with MolForge

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Related Compounds

6-tetraphenylen-2-yl-4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
CID 137364519
2-[4-tert-butyl-3-[11-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)tetraphenylen-2-yl]phenyl]-1,3,4,5,6-pentakis-phenyl-1,3,5,2,4,6-triazatriborinane
CID 158553268
11-(benzimidazolo[1,2-a]benzimidazol-5-yl)tetraphenylene-2-carbonitrile
CID 140920414
5-[3-(2,3,5,6-tetraphenylphenyl)phenyl]-4,7-bis(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazole
CID 140947900
2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;ethane
CID 145162378
4-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
CID 140923359
4-(pyrimidin-4-ylmethyl)-6-tetraphenylen-2-ylbenzimidazolo[1,2-a]benzimidazole
CID 158873227
2-(3-carbazol-9-ylcarbazol-9-yl)-6-[3-(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 169059867
2,6-bis[3-(2-methylphenyl)carbazol-9-yl]-4-(6-phenyl-2-pyridinyl)benzonitrile
CID 155216720
3-(3-carbazol-9-ylphenyl)-6-(10-phenylanthracen-9-yl)benzene-1,2-dicarbonitrile
CID 167336318
5-methyl-3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-5-(trideuteriomethyl)-7-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]-[1,4]benzoxasilino[2,3-b]pyridine
CID 160861635
4-methyl-6-[3-(4-methylbenzimidazolo[1,2-a]benzimidazol-6-yl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]-7-yl]benzimidazolo[1,2-a]benzimidazole
CID 158092786

Frequently Asked Questions

What is the IUPAC name of 2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile?
The IUPAC name of 2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile (CID 140961220) is 2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile.
What is the SMILES notation for 2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile?
The canonical SMILES for 2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile is [2H]C([2H])([2H])c1cccc2c1nc1n(-c3ccc4c(c3)-c3ccccc3-c3cc(-c5cccc(-c6ccc7c8cccc9c8-c8c(cccc8c8ccccc8c7c6)c6ccccc6c6ccccc96)c5C#N)ccc3-c3ccccc3-4)c3ccccc3n21.
What is the InChIKey of 2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile?
The InChIKey is BNGHLHCMSMHIKN-DRNLCKFJSA-N. The full InChI is InChI=1S/C81H48N4/c1-48-18-14-37-77-80(48)83-81-84(75-35-12-13-36-76(75)85(77)81)51-40-43-65-57-22-3-2-21-56(57)64-41-38-49(44-71(64)62-27-10-11-28-63(62)73(65)46-51)52-29-15-30-53(74(52)47-82)50-39-42-66-70-34-17-32-68-59-24-7-5-20-55(59)54-19-4-6-23-58(54)67-31-16-33-69(78(67)79(68)70)60-25-8-9-26-61(60)72(66)45-50/h2-46H,1H3/b55-54-,64-56-,65-57-,67-58-,68-59-,69-60-,70-66-,71-62-,72-61-,73-63-,79-78-/i1D3.
What are the key properties of 2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile?
2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile has a molecular weight of 1080.32 g/mol, XLogP of 21.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-6-[11-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]tetraphenylen-2-yl]benzonitrile is sourced from PubChem (CID 140961220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).