4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene

C80H56N2 — CID 59319097

About 4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene

4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene (PubChem CID 59319097) has the molecular formula C80H56N2 and a molecular weight of 1045.34 g/mol. Its IUPAC name is 4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene.

Molecular Properties

• Compound Name: 4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene
• PubChem CID: 59319097
• Molecular Formula: C80H56N2
• Molecular Weight: 1045.34 g/mol
• Exact Mass: 1044.44
• IUPAC Name: 4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene
• SMILES: Cc1ccc2c(c1)c(-c1ccc3c(c1)C(C)(C)c1cc(-c4ccc5c(c4)C(C)(C)c4cc(-c6cc7c8ccc(C)c9c8c(cc7c7ccc(C)cc67)-c6ncccc6-9)ccc4-5)ccc1-3)cc1c3ccc(C)c4c3c(cc21)-c1ncccc1-4
• InChI: InChI=1S/C80H56N2/c1-41-13-21-49-61(31-41)59(37-65-55-23-15-43(3)73-57-11-9-29-81-77(57)67(75(55)73)39-63(49)65)47-19-27-53-51-25-17-45(33-69(51)79(5,6)71(53)35-47)46-18-26-52-54-28-20-48(36-72(54)80(7,8)70(52)34-46)60-38-66-56-24-16-44(4)74-58-12-10-30-82-78(58)68(76(56)74)40-64(66)50-22-14-42(2)32-62(50)60/h9-40H,1-8H3
• InChIKey: YMSZLDIMZTVGEC-UHFFFAOYSA-N
• XLogP: 21.54
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.34
LogP ≤ 5	21.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene?

The IUPAC name of 4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene (CID 59319097) is 4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene.

What is the SMILES notation for 4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene?

The canonical SMILES for 4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene is Cc1ccc2c(c1)c(-c1ccc3c(c1)C(C)(C)c1cc(-c4ccc5c(c4)C(C)(C)c4cc(-c6cc7c8ccc(C)c9c8c(cc7c7ccc(C)cc67)-c6ncccc6-9)ccc4-5)ccc1-3)cc1c3ccc(C)c4c3c(cc21)-c1ncccc1-4.

What is the InChIKey of 4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene?

The InChIKey is YMSZLDIMZTVGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H56N2/c1-41-13-21-49-61(31-41)59(37-65-55-23-15-43(3)73-57-11-9-29-81-77(57)67(75(55)73)39-63(49)65)47-19-27-53-51-25-17-45(33-69(51)79(5,6)71(53)35-47)46-18-26-52-54-28-20-48(36-72(54)80(7,8)70(52)34-46)60-38-66-56-24-16-44(4)74-58-12-10-30-82-78(58)68(76(56)74)40-64(66)50-22-14-42(2)32-62(50)60/h9-40H,1-8H3.

What are the key properties of 4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene?

4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene has a molecular weight of 1045.34 g/mol, XLogP of 21.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[7-(7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaen-4-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7,21-dimethyl-15-azahexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14(19),15,17,20,22-dodecaene is sourced from PubChem (CID 59319097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).