9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C53H34N4 — CID 129122579

About 9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129122579) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 129122579
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)c4)n3)c2)cc1
• InChI: InChI=1S/C53H34N4/c1-4-16-35(17-5-1)37-20-14-21-38(32-37)47-34-46(36-18-6-2-7-19-36)55-53(56-47)40-23-15-22-39(33-40)52-44-30-31-49-51(50(44)42-26-10-12-28-45(42)54-52)43-27-11-13-29-48(43)57(49)41-24-8-3-9-25-41/h1-34H
• InChIKey: PPTXZLSSZWFOEN-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	13.61
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 9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129122579) is 9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)c4)n3)c2)cc1.

What is the InChIKey of 9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is PPTXZLSSZWFOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-4-16-35(17-5-1)37-20-14-21-38(32-37)47-34-46(36-18-6-2-7-19-36)55-53(56-47)40-23-15-22-39(33-40)52-44-30-31-49-51(50(44)42-26-10-12-28-45(42)54-52)43-27-11-13-29-48(43)57(49)41-24-8-3-9-25-41/h1-34H.

What are the key properties of 9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 726.88 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-14-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129122579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).