14-[3-[2-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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

C56H37N3S — CID 129127688

About 14-[3-[2-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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 129127688) has the molecular formula C56H37N3S and a molecular weight of 784.00 g/mol. Its IUPAC name is 14-[3-[2-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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: 129127688
• Molecular Formula: C56H37N3S
• Molecular Weight: 784.00 g/mol
• Exact Mass: 783.27
• IUPAC Name: 14-[3-[2-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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: C/C=C\C=C/c1cc(-c2nc(-c3ccccc3)c(-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)c(-c3ccccc3)n2)cc2ccccc12
• InChI: InChI=1S/C56H37N3S/c1-2-3-6-22-38-33-42(34-39-23-11-12-26-43(38)39)56-58-53(36-18-7-4-8-19-36)50(54(59-56)37-20-9-5-10-21-37)40-24-17-25-41(35-40)52-47-32-31-45-44-27-14-16-30-49(44)60-55(45)51(47)46-28-13-15-29-48(46)57-52/h2-35H,1H3/b3-2-,22-6-
• InChIKey: JWXLNVLOORPXCF-GUGFHZEOSA-N
• XLogP: 15.62
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.00
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-[2-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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 129127688) is 14-[3-[2-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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 C/C=C\C=C/c1cc(-c2nc(-c3ccccc3)c(-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)c(-c3ccccc3)n2)cc2ccccc12.

What is the InChIKey of 14-[3-[2-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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 JWXLNVLOORPXCF-GUGFHZEOSA-N. The full InChI is InChI=1S/C56H37N3S/c1-2-3-6-22-38-33-42(34-39-23-11-12-26-43(38)39)56-58-53(36-18-7-4-8-19-36)50(54(59-56)37-20-9-5-10-21-37)40-24-17-25-41(35-40)52-47-32-31-45-44-27-14-16-30-49(44)60-55(45)51(47)46-28-13-15-29-48(46)57-52/h2-35H,1H3/b3-2-,22-6-.

What are the key properties of 14-[3-[2-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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 784.00 g/mol, XLogP of 15.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[2-[4-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]-4,6-diphenylpyrimidin-5-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 129127688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).