4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile

C51H32N2 — CID 129124179

IUPAC4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cccc(-c4nc5ccccc5c5c6c(ccc45)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)c3)cc2)cc1
InChIInChI=1S/C51H32N2/c52-33-34-22-24-35(25-23-34)36-26-28-37(29-27-36)38-12-11-13-39(32-38)50-44-30-31-46-49(48(44)43-19-8-10-21-47(43)53-50)42-18-7-9-20-45(42)51(46,40-14-3-1-4-15-40)41-16-5-2-6-17-41/h1-32H
InChIKeyPIJMBFBGVCDCJA-UHFFFAOYSA-N
MW672.83 g/mol
LogP12.62
Rot. Bonds5

About 4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile

4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile (PubChem CID 129124179) has the molecular formula C51H32N2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile
PubChem CID129124179
Molecular FormulaC51H32N2
Molecular Weight672.83 g/mol
Exact Mass672.26
IUPAC Name4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cccc(-c4nc5ccccc5c5c6c(ccc45)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)c3)cc2)cc1
InChIInChI=1S/C51H32N2/c52-33-34-22-24-35(25-23-34)36-26-28-37(29-27-36)38-12-11-13-39(32-38)50-44-30-31-46-49(48(44)43-19-8-10-21-47(43)53-50)42-18-7-9-20-45(42)51(46,40-14-3-1-4-15-40)41-16-5-2-6-17-41/h1-32H
InChIKeyPIJMBFBGVCDCJA-UHFFFAOYSA-N
XLogP12.62
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129124284
9,9-diphenyl-14-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129124126
4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 171588962
4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
CID 155765165
21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129124168
N-[4-[4-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 129124191
9,9-diphenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;ethane
CID 144990099
14-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129124304
14-[3-[4-(2-ethylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
CID 130394282
4-[3-[3-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-2-(4-phenylphenyl)quinazoline
CID 130375125
2-(7,7-diphenylbenzo[c]fluoren-3-yl)-3-phenylquinoxaline
CID 155465500
4-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-7-phenylbenzo[c]fluoren-7-yl]benzonitrile
CID 157459321

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile (CID 129124179) is 4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cccc(-c4nc5ccccc5c5c6c(ccc45)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)c3)cc2)cc1.
What is the InChIKey of 4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile?
The InChIKey is PIJMBFBGVCDCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2/c52-33-34-22-24-35(25-23-34)36-26-28-37(29-27-36)38-12-11-13-39(32-38)50-44-30-31-46-49(48(44)43-19-8-10-21-47(43)53-50)42-18-7-9-20-45(42)51(46,40-14-3-1-4-15-40)41-16-5-2-6-17-41/h1-32H.
What are the key properties of 4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile?
4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile has a molecular weight of 672.83 g/mol, XLogP of 12.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 129124179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).