14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C46H26N4S — CID 146231318

About 14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 146231318) has the molecular formula C46H26N4S and a molecular weight of 666.81 g/mol. Its IUPAC name is 14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 146231318
• Molecular Formula: C46H26N4S
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.19
• IUPAC Name: 14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1cc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)cc(-c2ccc(-c3ccnc4c3ccc3cccnc34)c3cccnc23)c1
• InChI: InChI=1S/C46H26N4S/c1-3-14-39-37(12-1)41-38(21-20-36-33-11-2-4-15-40(33)51-46(36)41)42(50-39)29-9-5-8-28(26-29)30-18-19-31(34-13-7-24-48-44(30)34)32-22-25-49-45-35(32)17-16-27-10-6-23-47-43(27)45/h1-26H
• InChIKey: BVPSVTPHFXMHRA-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 146231318) is 14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1cc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)cc(-c2ccc(-c3ccnc4c3ccc3cccnc34)c3cccnc23)c1.

What is the InChIKey of 14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is BVPSVTPHFXMHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4S/c1-3-14-39-37(12-1)41-38(21-20-36-33-11-2-4-15-40(33)51-46(36)41)42(50-39)29-9-5-8-28(26-29)30-18-19-31(34-13-7-24-48-44(30)34)32-22-25-49-45-35(32)17-16-27-10-6-23-47-43(27)45/h1-26H.

What are the key properties of 14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 666.81 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 146231318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).