14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene

C50H30N2S — CID 129119529

IUPAC14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene
SMILESc1ccc(-c2nc3cc(-c4c5ccccc5c(-c5ccc(-c6cccnc6)cc5)c5ccccc45)ccc3c3c2ccc2c4ccccc4sc23)cc1
InChIInChI=1S/C50H30N2S/c1-2-11-33(12-3-1)49-43-27-26-41-36-14-8-9-19-45(36)53-50(41)48(43)42-25-24-34(29-44(42)52-49)47-39-17-6-4-15-37(39)46(38-16-5-7-18-40(38)47)32-22-20-31(21-23-32)35-13-10-28-51-30-35/h1-30H
InChIKeyZMMLKVOPGWFQJS-UHFFFAOYSA-N
MW690.87 g/mol
LogP14.13
Rot. Bonds4

About 14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene

14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene (PubChem CID 129119529) has the molecular formula C50H30N2S and a molecular weight of 690.87 g/mol. Its IUPAC name is 14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene.

Molecular Properties

Compound Name14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene
PubChem CID129119529
Molecular FormulaC50H30N2S
Molecular Weight690.87 g/mol
Exact Mass690.21
IUPAC Name14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene
SMILESc1ccc(-c2nc3cc(-c4c5ccccc5c(-c5ccc(-c6cccnc6)cc5)c5ccccc45)ccc3c3c2ccc2c4ccccc4sc23)cc1
InChIInChI=1S/C50H30N2S/c1-2-11-33(12-3-1)49-43-27-26-41-36-14-8-9-19-45(36)53-50(41)48(43)42-25-24-34(29-44(42)52-49)47-39-17-6-4-15-37(39)46(38-16-5-7-18-40(38)47)32-22-20-31(21-23-32)35-13-10-28-51-30-35/h1-30H
InChIKeyZMMLKVOPGWFQJS-UHFFFAOYSA-N
XLogP14.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 514.13
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 14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene 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 14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene?
The IUPAC name of 14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene (CID 129119529) is 14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene.
What is the SMILES notation for 14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene?
The canonical SMILES for 14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene is c1ccc(-c2nc3cc(-c4c5ccccc5c(-c5ccc(-c6cccnc6)cc5)c5ccccc45)ccc3c3c2ccc2c4ccccc4sc23)cc1.
What is the InChIKey of 14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene?
The InChIKey is ZMMLKVOPGWFQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2S/c1-2-11-33(12-3-1)49-43-27-26-41-36-14-8-9-19-45(36)53-50(41)48(43)42-25-24-34(29-44(42)52-49)47-39-17-6-4-15-37(39)46(38-16-5-7-18-40(38)47)32-22-20-31(21-23-32)35-13-10-28-51-30-35/h1-30H.
What are the key properties of 14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene?
14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene has a molecular weight of 690.87 g/mol, XLogP of 14.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-18-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]-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-decaene is sourced from PubChem (CID 129119529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).