14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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

C59H38N4 — CID 129122296

About 14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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

14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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 129122296) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is 14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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: 14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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: 129122296
• Molecular Formula: C59H38N4
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.31
• IUPAC Name: 14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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(-c3nc(-c4ccccc4)c(-c4ccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)cc4)c(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C59H38N4/c1-5-18-39(19-6-1)44-24-17-25-45(38-44)59-61-57(41-20-7-2-8-21-41)53(58(62-59)42-22-9-3-10-23-42)40-32-34-43(35-33-40)56-49-36-37-52-55(54(49)47-28-13-15-30-50(47)60-56)48-29-14-16-31-51(48)63(52)46-26-11-4-12-27-46/h1-38H
• InChIKey: KPVALLNWKBYHPR-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	15.28
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-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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 14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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 129122296) is 14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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 14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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 14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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(-c3nc(-c4ccccc4)c(-c4ccc(-c5nc6ccccc6c6c5ccc5c6c6ccccc6n5-c5ccccc5)cc4)c(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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 KPVALLNWKBYHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4/c1-5-18-39(19-6-1)44-24-17-25-45(38-44)59-61-57(41-20-7-2-8-21-41)53(58(62-59)42-22-9-3-10-23-42)40-32-34-43(35-33-40)56-49-36-37-52-55(54(49)47-28-13-15-30-50(47)60-56)48-29-14-16-31-51(48)63(52)46-26-11-4-12-27-46/h1-38H.

What are the key properties of 14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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?

14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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 802.98 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[4,6-diphenyl-2-(3-phenylphenyl)pyrimidin-5-yl]phenyl]-9-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 129122296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).