14-[3-(2-phenylimidazo[1,2-a]pyridin-6-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

C38H23N3S — CID 129123692

About 14-[3-(2-phenylimidazo[1,2-a]pyridin-6-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-(2-phenylimidazo[1,2-a]pyridin-6-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 129123692) has the molecular formula C38H23N3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 14-[3-(2-phenylimidazo[1,2-a]pyridin-6-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-(2-phenylimidazo[1,2-a]pyridin-6-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: 129123692
• Molecular Formula: C38H23N3S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.16
• IUPAC Name: 14-[3-(2-phenylimidazo[1,2-a]pyridin-6-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: c1ccc(-c2cn3cc(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)c4)ccc3n2)cc1
• InChI: InChI=1S/C38H23N3S/c1-2-9-24(10-3-1)33-23-41-22-27(17-20-35(41)39-33)25-11-8-12-26(21-25)37-31-19-18-29-28-13-5-7-16-34(28)42-38(29)36(31)30-14-4-6-15-32(30)40-37/h1-23H
• InChIKey: FCWDRXGTDCRCCO-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(2-phenylimidazo[1,2-a]pyridin-6-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-(2-phenylimidazo[1,2-a]pyridin-6-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 129123692) is 14-[3-(2-phenylimidazo[1,2-a]pyridin-6-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-(2-phenylimidazo[1,2-a]pyridin-6-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-(2-phenylimidazo[1,2-a]pyridin-6-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 c1ccc(-c2cn3cc(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)c4)ccc3n2)cc1.

What is the InChIKey of 14-[3-(2-phenylimidazo[1,2-a]pyridin-6-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 FCWDRXGTDCRCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S/c1-2-9-24(10-3-1)33-23-41-22-27(17-20-35(41)39-33)25-11-8-12-26(21-25)37-31-19-18-29-28-13-5-7-16-34(28)42-38(29)36(31)30-14-4-6-15-32(30)40-37/h1-23H.

What are the key properties of 14-[3-(2-phenylimidazo[1,2-a]pyridin-6-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-(2-phenylimidazo[1,2-a]pyridin-6-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 553.69 g/mol, XLogP of 10.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(2-phenylimidazo[1,2-a]pyridin-6-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 129123692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).