14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C43H25N3S — CID 129119553

About 14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129119553) has the molecular formula C43H25N3S and a molecular weight of 615.76 g/mol. Its IUPAC name is 14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 129119553
• Molecular Formula: C43H25N3S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.18
• IUPAC Name: 14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1cc(-c2ccncc2)nc(-c2c3ccccc3c(-c3nc4ccccc4c4c3ccc3c5ccccc5sc34)c3ccccc23)c1
• InChI: InChI=1S/C43H25N3S/c1-3-13-30-28(11-1)39(37-18-9-17-35(45-37)26-22-24-44-25-23-26)29-12-2-4-14-31(29)40(30)42-34-21-20-32-27-10-6-8-19-38(27)47-43(32)41(34)33-15-5-7-16-36(33)46-42/h1-25H
• InChIKey: URBNANRPGIVNOM-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129119553) is 14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1cc(-c2ccncc2)nc(-c2c3ccccc3c(-c3nc4ccccc4c4c3ccc3c5ccccc5sc34)c3ccccc23)c1.

What is the InChIKey of 14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is URBNANRPGIVNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3S/c1-3-13-30-28(11-1)39(37-18-9-17-35(45-37)26-22-24-44-25-23-26)29-12-2-4-14-31(29)40(30)42-34-21-20-32-27-10-6-8-19-38(27)47-43(32)41(34)33-15-5-7-16-36(33)46-42/h1-25H.

What are the key properties of 14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 615.76 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[10-(6-pyridin-4-yl-2-pyridinyl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129119553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).