14-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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

C42H24N4S — CID 146231315

About 14-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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 146231315) has the molecular formula C42H24N4S and a molecular weight of 616.75 g/mol. Its IUPAC name is 14-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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: 146231315
• Molecular Formula: C42H24N4S
• Molecular Weight: 616.75 g/mol
• Exact Mass: 616.17
• IUPAC Name: 14-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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(-c2ccc(-c3ccnc4c3ccc3cccnc34)nc2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)c1
• InChI: InChI=1S/C42H24N4S/c1-3-12-36-33(11-1)38-34(18-17-32-30-10-2-4-13-37(30)47-42(32)38)39(46-36)27-8-5-7-26(23-27)28-15-19-35(45-24-28)29-20-22-44-41-31(29)16-14-25-9-6-21-43-40(25)41/h1-24H
• InChIKey: OLHQVFAPADWDTF-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.75
LogP ≤ 5	11.25
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-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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 146231315) is 14-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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(-c2ccc(-c3ccnc4c3ccc3cccnc34)nc2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)c1.

What is the InChIKey of 14-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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 OLHQVFAPADWDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4S/c1-3-12-36-33(11-1)38-34(18-17-32-30-10-2-4-13-37(30)47-42(32)38)39(46-36)27-8-5-7-26(23-27)28-15-19-35(45-24-28)29-20-22-44-41-31(29)16-14-25-9-6-21-43-40(25)41/h1-24H.

What are the key properties of 14-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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 616.75 g/mol, XLogP of 11.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]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 146231315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).