8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene

C54H42N4 — CID 129301364

About 8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene

8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene (PubChem CID 129301364) has the molecular formula C54H42N4 and a molecular weight of 746.96 g/mol. Its IUPAC name is 8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene.

Molecular Properties

• Compound Name: 8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene
• PubChem CID: 129301364
• Molecular Formula: C54H42N4
• Molecular Weight: 746.96 g/mol
• Exact Mass: 746.34
• IUPAC Name: 8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene
• SMILES: C1=CNCC(c2cc(C3=CNCC=C3)cc(-c3cccc(-c4cccc(N5C6=C(CCC=C6)c6c(c7ccccc7n6-c6ccccc6)-c6ccccc65)c4)c3)c2)=C1
• InChI: InChI=1S/C54H42N4/c1-2-19-45(20-3-1)58-51-26-8-5-23-48(51)53-47-22-4-7-25-50(47)57(52-27-9-6-24-49(52)54(53)58)46-21-11-16-39(34-46)37-14-10-15-38(30-37)42-31-43(40-17-12-28-55-35-40)33-44(32-42)41-18-13-29-56-36-41/h1-5,7-23,25-28,30-34,36,55-56H,6,24,29,35H2
• InChIKey: HUMCPHKMFKXFQE-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 32.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.96
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene?

The IUPAC name of 8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene (CID 129301364) is 8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene.

What is the SMILES notation for 8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene?

The canonical SMILES for 8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene is C1=CNCC(c2cc(C3=CNCC=C3)cc(-c3cccc(-c4cccc(N5C6=C(CCC=C6)c6c(c7ccccc7n6-c6ccccc6)-c6ccccc65)c4)c3)c2)=C1.

What is the InChIKey of 8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene?

The InChIKey is HUMCPHKMFKXFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4/c1-2-19-45(20-3-1)58-51-26-8-5-23-48(51)53-47-22-4-7-25-50(47)57(52-27-9-6-24-49(52)54(53)58)46-21-11-16-39(34-46)37-14-10-15-38(30-37)42-31-43(40-17-12-28-55-35-40)33-44(32-42)41-18-13-29-56-36-41/h1-5,7-23,25-28,30-34,36,55-56H,6,24,29,35H2.

What are the key properties of 8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene?

8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene has a molecular weight of 746.96 g/mol, XLogP of 12.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),5,9,11,13,16,18,20-nonaene is sourced from PubChem (CID 129301364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).