2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile

C51H35N3 — CID 129225589

IUPAC2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C51H35N3/c1-51(2)43-23-13-11-21-41(43)49-44(51)25-26-48-50(49)42-22-12-14-24-47(42)54(48)39-28-37(40-20-10-9-19-35(40)32-52)27-38(29-39)46-31-36(33-15-5-3-6-16-33)30-45(53-46)34-17-7-4-8-18-34/h3-31H,1-2H3
InChIKeyHYFDYBVNWZDFRL-UHFFFAOYSA-N
MW689.86 g/mol
LogP13.02
Rot. Bonds5

About 2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile

2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile (PubChem CID 129225589) has the molecular formula C51H35N3 and a molecular weight of 689.86 g/mol. Its IUPAC name is 2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile
PubChem CID129225589
Molecular FormulaC51H35N3
Molecular Weight689.86 g/mol
Exact Mass689.28
IUPAC Name2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C51H35N3/c1-51(2)43-23-13-11-21-41(43)49-44(51)25-26-48-50(49)42-22-12-14-24-47(42)54(48)39-28-37(40-20-10-9-19-35(40)32-52)27-38(29-39)46-31-36(33-15-5-3-6-16-33)30-45(53-46)34-17-7-4-8-18-34/h3-31H,1-2H3
InChIKeyHYFDYBVNWZDFRL-UHFFFAOYSA-N
XLogP13.02
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile with MolForge

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Related Compounds

9-[3-[2,6-bis[3-(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)phenyl]pyrimidin-4-yl]phenyl]-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-nonaene
CID 126630761
9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-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-nonaene
CID 140922336
9-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-nonaene
CID 162481730
5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile
CID 140922574
4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile
CID 140922408
2-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4-phenylquinolin-2-yl)phenyl]benzonitrile
CID 129225653
9-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-(9,9-dimethylfluoren-2-yl)phenyl]carbazole
CID 67678590
14,14-dimethyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-5-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-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-nonaene
CID 157165823
9-[4-[6-(4-carbazol-9-ylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole;3-[2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)pyrimidin-4-yl]-9-phenylcarbazole;9-[3-[6-(9,9-dimethylfluoren-2-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]-5-(4-phenylphenyl)phenyl]carbazole
CID 159446739
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile
CID 140922135
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 140922153
16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134509965

Frequently Asked Questions

What is the IUPAC name of 2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile?
The IUPAC name of 2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile (CID 129225589) is 2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile is CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile?
The InChIKey is HYFDYBVNWZDFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3/c1-51(2)43-23-13-11-21-41(43)49-44(51)25-26-48-50(49)42-22-12-14-24-47(42)54(48)39-28-37(40-20-10-9-19-35(40)32-52)27-38(29-39)46-31-36(33-15-5-3-6-16-33)30-45(53-46)34-17-7-4-8-18-34/h3-31H,1-2H3.
What are the key properties of 2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile?
2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile has a molecular weight of 689.86 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(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-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile is sourced from PubChem (CID 129225589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).