21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C61H43N3 — CID 129127845

About 21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129127845) has the molecular formula C61H43N3 and a molecular weight of 818.04 g/mol. Its IUPAC name is 21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 129127845
• Molecular Formula: C61H43N3
• Molecular Weight: 818.04 g/mol
• Exact Mass: 817.35
• IUPAC Name: 21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: C=C(/C=C\C=C/C)C1(c2ccccc2)c2ccccc2-c2c1ccc1c2c(-c2cccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)c2)nc2ccccc21
• InChI: InChI=1S/C61H43N3/c1-3-4-8-20-41(2)61(48-27-13-7-14-28-48)52-31-17-15-30-51(52)57-53(61)38-37-50-49-29-16-18-32-54(49)62-59(58(50)57)47-26-19-25-46(39-47)42-33-35-45(36-34-42)60-63-55(43-21-9-5-10-22-43)40-56(64-60)44-23-11-6-12-24-44/h3-40H,2H2,1H3/b4-3-,20-8-
• InChIKey: WHTMGYDRYLRFOT-WHCOGDLWSA-N
• XLogP: 15.52
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.04
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129127845) is 21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is C=C(/C=C\C=C/C)C1(c2ccccc2)c2ccccc2-c2c1ccc1c2c(-c2cccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)c2)nc2ccccc21.

What is the InChIKey of 21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is WHTMGYDRYLRFOT-WHCOGDLWSA-N. The full InChI is InChI=1S/C61H43N3/c1-3-4-8-20-41(2)61(48-27-13-7-14-28-48)52-31-17-15-30-51(52)57-53(61)38-37-50-49-29-16-18-32-54(49)62-59(58(50)57)47-26-19-25-46(39-47)42-33-35-45(36-34-42)60-63-55(43-21-9-5-10-22-43)40-56(64-60)44-23-11-6-12-24-44/h3-40H,2H2,1H3/b4-3-,20-8-.

What are the key properties of 21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 818.04 g/mol, XLogP of 15.52, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-9-phenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129127845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).