4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile

C46H26N2S — CID 129119527

IUPAC4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c6ccccc6sc5c34)c3ccccc23)cc1
InChIInChI=1S/C46H26N2S/c47-27-28-18-20-29(21-19-28)42-33-13-4-6-15-35(33)43(36-16-7-5-14-34(36)42)31-22-23-38-40(26-31)48-45(30-10-2-1-3-11-30)39-25-24-37-32-12-8-9-17-41(32)49-46(37)44(38)39/h1-26H
InChIKeyBRCMETBOEXIZQI-UHFFFAOYSA-N
MW638.80 g/mol
LogP12.93
Rot. Bonds3

About 4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile

4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile (PubChem CID 129119527) has the molecular formula C46H26N2S and a molecular weight of 638.80 g/mol. Its IUPAC name is 4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile
PubChem CID129119527
Molecular FormulaC46H26N2S
Molecular Weight638.80 g/mol
Exact Mass638.18
IUPAC Name4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c6ccccc6sc5c34)c3ccccc23)cc1
InChIInChI=1S/C46H26N2S/c47-27-28-18-20-29(21-19-28)42-33-13-4-6-15-35(33)43(36-16-7-5-14-34(36)42)31-22-23-38-40(26-31)48-45(30-10-2-1-3-11-30)39-25-24-37-32-12-8-9-17-41(32)49-46(37)44(38)39/h1-26H
InChIKeyBRCMETBOEXIZQI-UHFFFAOYSA-N
XLogP12.93
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile?
The IUPAC name of 4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile (CID 129119527) is 4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile.
What is the SMILES notation for 4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile?
The canonical SMILES for 4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile is N#Cc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c6ccccc6sc5c34)c3ccccc23)cc1.
What is the InChIKey of 4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile?
The InChIKey is BRCMETBOEXIZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2S/c47-27-28-18-20-29(21-19-28)42-33-13-4-6-15-35(33)43(36-16-7-5-14-34(36)42)31-22-23-38-40(26-31)48-45(30-10-2-1-3-11-30)39-25-24-37-32-12-8-9-17-41(32)49-46(37)44(38)39/h1-26H.
What are the key properties of 4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile?
4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile has a molecular weight of 638.80 g/mol, XLogP of 12.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]benzonitrile is sourced from PubChem (CID 129119527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).