5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene

C91H73N5 — CID 153457875

About 5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene

5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene (PubChem CID 153457875) has the molecular formula C91H73N5 and a molecular weight of 1236.62 g/mol. Its IUPAC name is 5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene.

Molecular Properties

• Compound Name: 5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene
• PubChem CID: 153457875
• Molecular Formula: C91H73N5
• Molecular Weight: 1236.62 g/mol
• Exact Mass: 1235.59
• IUPAC Name: 5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene
• SMILES: CC1(C)CC(C)(C)c2cc3c(cc21)nc1c2ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc6c(ccn7c8cc9c(cc8nc67)C(C)(C)CC9(C)C)c5)cc(-c5ccccc5-c5ccc(-c6ccccn6)cc5-c5ccc(-c6ccccc6)cc5)c4)cc2ccn31
• InChI: InChI=1S/C91H73N5/c1-88(2)54-90(5,6)79-52-84-82(50-77(79)88)93-86-72-36-33-59(44-61(72)39-42-95(84)86)67-22-12-14-24-69(67)64-46-65(70-25-15-13-23-68(70)60-34-37-73-62(45-60)40-43-96-85-53-80-78(51-83(85)94-87(73)96)89(3,4)55-91(80,7)8)48-66(47-64)71-26-16-17-27-74(71)75-38-35-63(81-28-18-19-41-92-81)49-76(75)58-31-29-57(30-32-58)56-20-10-9-11-21-56/h9-53H,54-55H2,1-8H3
• InChIKey: VVPUVWRFKFEVDP-UHFFFAOYSA-N
• XLogP: 23.91
• TPSA: 47.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1236.62
LogP ≤ 5	23.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene?

The IUPAC name of 5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene (CID 153457875) is 5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene.

What is the SMILES notation for 5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene?

The canonical SMILES for 5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene is CC1(C)CC(C)(C)c2cc3c(cc21)nc1c2ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc6c(ccn7c8cc9c(cc8nc67)C(C)(C)CC9(C)C)c5)cc(-c5ccccc5-c5ccc(-c6ccccn6)cc5-c5ccc(-c6ccccc6)cc5)c4)cc2ccn31.

What is the InChIKey of 5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene?

The InChIKey is VVPUVWRFKFEVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H73N5/c1-88(2)54-90(5,6)79-52-84-82(50-77(79)88)93-86-72-36-33-59(44-61(72)39-42-95(84)86)67-22-12-14-24-69(67)64-46-65(70-25-15-13-23-68(70)60-34-37-73-62(45-60)40-43-96-85-53-80-78(51-83(85)94-87(73)96)89(3,4)55-91(80,7)8)48-66(47-64)71-26-16-17-27-74(71)75-38-35-63(81-28-18-19-41-92-81)49-76(75)58-31-29-57(30-32-58)56-20-10-9-11-21-56/h9-53H,54-55H2,1-8H3.

What are the key properties of 5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene?

5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene has a molecular weight of 1236.62 g/mol, XLogP of 23.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,7,7-tetramethyl-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-(5,5,7,7-tetramethyl-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaen-16-yl)phenyl]phenyl]phenyl]-1,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,11,13(18),14,16,19-octaene is sourced from PubChem (CID 153457875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).