14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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

C59H37N3S — CID 129123862

About 14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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 129123862) has the molecular formula C59H37N3S and a molecular weight of 820.03 g/mol. Its IUPAC name is 14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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: 129123862
• Molecular Formula: C59H37N3S
• Molecular Weight: 820.03 g/mol
• Exact Mass: 819.27
• IUPAC Name: 14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)c3-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)cc2)cc1
• InChI: InChI=1S/C59H37N3S/c1-4-15-38(16-5-1)40-27-31-42(32-28-40)56-53(57(62-59(61-56)44-19-8-3-9-20-44)43-33-29-41(30-34-43)39-17-6-2-7-18-39)45-21-14-22-46(37-45)55-50-36-35-48-47-23-11-13-26-52(47)63-58(48)54(50)49-24-10-12-25-51(49)60-55/h1-37H
• InChIKey: OYTWNHWEIDFRAT-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.03
LogP ≤ 5	16.21
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-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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 129123862) is 14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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 c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)c3-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)cc2)cc1.

What is the InChIKey of 14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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 OYTWNHWEIDFRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3S/c1-4-15-38(16-5-1)40-27-31-42(32-28-40)56-53(57(62-59(61-56)44-19-8-3-9-20-44)43-33-29-41(30-34-43)39-17-6-2-7-18-39)45-21-14-22-46(37-45)55-50-36-35-48-47-23-11-13-26-52(47)63-58(48)54(50)49-24-10-12-25-51(49)60-55/h1-37H.

What are the key properties of 14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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 820.03 g/mol, XLogP of 16.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-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 129123862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).