4-[7-[7-(7,21-diphenyl-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-diphenyl-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

C100H64N2 — CID 59319101

About 4-[7-[7-(7,21-diphenyl-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-diphenyl-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-diphenyl-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-diphenyl-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 59319101) has the molecular formula C100H64N2 and a molecular weight of 1293.63 g/mol. Its IUPAC name is 4-[7-[7-(7,21-diphenyl-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-diphenyl-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-diphenyl-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-diphenyl-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: 59319101
• Molecular Formula: C100H64N2
• Molecular Weight: 1293.63 g/mol
• Exact Mass: 1292.51
• IUPAC Name: 4-[7-[7-(7,21-diphenyl-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-diphenyl-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: CC1(C)c2cc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cc6c7ccc(-c8ccccc8)c8c7c(cc6c6ccc(-c7ccccc7)cc56)-c5ncccc5-8)ccc3-4)ccc2-c2ccc(-c3cc4c5ccc(-c6ccccc6)c6c5c(cc4c4ccc(-c5ccccc5)cc34)-c3ncccc3-6)cc21
• InChI: InChI=1S/C100H64N2/c1-99(2)89-49-63(31-37-71(89)73-39-33-65(51-91(73)99)79-53-85-75-43-41-67(59-23-13-7-14-24-59)93-77-27-17-45-101-97(77)87(95(75)93)55-83(85)69-35-29-61(47-81(69)79)57-19-9-5-10-20-57)64-32-38-72-74-40-34-66(52-92(74)100(3,4)90(72)50-64)80-54-86-76-44-42-68(60-25-15-8-16-26-60)94-78-28-18-46-102-98(78)88(96(76)94)56-84(86)70-36-30-62(48-82(70)80)58-21-11-6-12-22-58/h5-56H,1-4H3
• InChIKey: MRSSUOUUMBJUII-UHFFFAOYSA-N
• XLogP: 26.97
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1293.63
LogP ≤ 5	26.97
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-diphenyl-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-diphenyl-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-diphenyl-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-diphenyl-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 59319101) is 4-[7-[7-(7,21-diphenyl-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-diphenyl-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-diphenyl-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-diphenyl-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-diphenyl-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-diphenyl-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 CC1(C)c2cc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cc6c7ccc(-c8ccccc8)c8c7c(cc6c6ccc(-c7ccccc7)cc56)-c5ncccc5-8)ccc3-4)ccc2-c2ccc(-c3cc4c5ccc(-c6ccccc6)c6c5c(cc4c4ccc(-c5ccccc5)cc34)-c3ncccc3-6)cc21.

What is the InChIKey of 4-[7-[7-(7,21-diphenyl-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-diphenyl-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 MRSSUOUUMBJUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H64N2/c1-99(2)89-49-63(31-37-71(89)73-39-33-65(51-91(73)99)79-53-85-75-43-41-67(59-23-13-7-14-24-59)93-77-27-17-45-101-97(77)87(95(75)93)55-83(85)69-35-29-61(47-81(69)79)57-19-9-5-10-20-57)64-32-38-72-74-40-34-66(52-92(74)100(3,4)90(72)50-64)80-54-86-76-44-42-68(60-25-15-8-16-26-60)94-78-28-18-46-102-98(78)88(96(76)94)56-84(86)70-36-30-62(48-82(70)80)58-21-11-6-12-22-58/h5-56H,1-4H3.

What are the key properties of 4-[7-[7-(7,21-diphenyl-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-diphenyl-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-diphenyl-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-diphenyl-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 1293.63 g/mol, XLogP of 26.97, 7 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-diphenyl-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-diphenyl-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 59319101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).