14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile

C27H21N — CID 132564456

IUPAC14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile
SMILESCC1(C)c2cccc3c2-c2c4c1cccc4c(C#N)c1cccc(c21)C3(C)C
InChIInChI=1S/C27H21N/c1-26(2)18-10-5-8-15-17(14-28)16-9-6-11-19-23(16)25(22(15)18)24-20(26)12-7-13-21(24)27(19,3)4/h5-13H,1-4H3
InChIKeyWYRMDPZDQDQCMF-UHFFFAOYSA-N
MW359.47 g/mol
LogP6.81
Rot. Bonds

About 14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile

14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile (PubChem CID 132564456) has the molecular formula C27H21N and a molecular weight of 359.47 g/mol. Its IUPAC name is 14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile.

Molecular Properties

Compound Name14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile
PubChem CID132564456
Molecular FormulaC27H21N
Molecular Weight359.47 g/mol
Exact Mass359.17
IUPAC Name14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile
SMILESCC1(C)c2cccc3c2-c2c4c1cccc4c(C#N)c1cccc(c21)C3(C)C
InChIInChI=1S/C27H21N/c1-26(2)18-10-5-8-15-17(14-28)16-9-6-11-19-23(16)25(22(15)18)24-20(26)12-7-13-21(24)27(19,3)4/h5-13H,1-4H3
InChIKeyWYRMDPZDQDQCMF-UHFFFAOYSA-N
XLogP6.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile with MolForge

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Related Compounds

14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbaldehyde
CID 132551985
9,9-dimethylfluorene-4-carbonitrile
CID 67375715
3,4,5-tri(carbazol-9-yl)-6-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzene-1,2-dicarbonitrile
CID 146325220
2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile
CID 134183428
1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole
CID 134271462
6,6,9,18,18-pentamethyl-3-[2-(4-phenylphenyl)ethynyl]pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene
CID 140586346
6,6,9,18,18-pentamethyl-3-(2-naphthalen-1-ylethynyl)pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene
CID 123850710
3-[4-[10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]phenyl]benzonitrile
CID 167178488
4-(20,20-dimethyl-8-pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaenyl)naphthalene-1-carbonitrile
CID 118965152
4,6-di(carbazol-9-yl)-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-(4-methylphenyl)benzene-1,3-dicarbonitrile
CID 146562081
4-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluorene
CID 166563569
2,5-bis(14,14-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 146602091

Frequently Asked Questions

What is the IUPAC name of 14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile?
The IUPAC name of 14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile (CID 132564456) is 14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile.
What is the SMILES notation for 14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile?
The canonical SMILES for 14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile is CC1(C)c2cccc3c2-c2c4c1cccc4c(C#N)c1cccc(c21)C3(C)C.
What is the InChIKey of 14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile?
The InChIKey is WYRMDPZDQDQCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N/c1-26(2)18-10-5-8-15-17(14-28)16-9-6-11-19-23(16)25(22(15)18)24-20(26)12-7-13-21(24)27(19,3)4/h5-13H,1-4H3.
What are the key properties of 14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile?
14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile has a molecular weight of 359.47 g/mol, XLogP of 6.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14,22,22-tetramethylhexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9(21),10,12,15,17,19-decaene-8-carbonitrile is sourced from PubChem (CID 132564456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).