15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C59H38N4 — CID 166584557

About 15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[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 166584557) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is 15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[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: 15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[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: 166584557
• Molecular Formula: C59H38N4
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.31
• IUPAC Name: 15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6nc(-c7ccccc7)c7c(ccc8c7c7ccccc7n8-c7ccccc7)c56)cc4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C59H38N4/c1-5-16-42(17-6-1)51-38-52(62-59(61-51)45-20-9-3-10-21-45)43-34-30-40(31-35-43)39-28-32-41(33-29-39)47-25-15-26-50-55(47)49-36-37-54-56(57(49)58(60-50)44-18-7-2-8-19-44)48-24-13-14-27-53(48)63(54)46-22-11-4-12-23-46/h1-38H
• InChIKey: HUHMFTLRDGDMST-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 15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[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 15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 166584557) is 15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[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 15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[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 15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6nc(-c7ccccc7)c7c(ccc8c7c7ccccc7n8-c7ccccc7)c56)cc4)cc3)nc(-c3ccccc3)n2)cc1.

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

What are the key properties of 15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[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 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 15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[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 166584557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).