3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene

C53H46N2 — CID 177086843

About 3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene

3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene (PubChem CID 177086843) has the molecular formula C53H46N2 and a molecular weight of 710.97 g/mol. Its IUPAC name is 3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene.

Molecular Properties

• Compound Name: 3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene
• PubChem CID: 177086843
• Molecular Formula: C53H46N2
• Molecular Weight: 710.97 g/mol
• Exact Mass: 710.37
• IUPAC Name: 3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)c1c(ccc2c4ccccc4n(-c4ccc(-c5cccc6c5-c5ccccc5C6(C)C)cc4)c21)n3-c1ccccc1
• InChI: InChI=1S/C53H46N2/c1-51(2)29-30-52(3,4)44-32-47-40(31-43(44)51)49-46(54(47)34-15-8-7-9-16-34)28-27-38-37-17-11-13-22-45(37)55(50(38)49)35-25-23-33(24-26-35)36-19-14-21-42-48(36)39-18-10-12-20-41(39)53(42,5)6/h7-28,31-32H,29-30H2,1-6H3
• InChIKey: RVHYAYQLWMROLI-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.97
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene?

The IUPAC name of 3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene (CID 177086843) is 3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene.

What is the SMILES notation for 3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene?

The canonical SMILES for 3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1c(ccc2c4ccccc4n(-c4ccc(-c5cccc6c5-c5ccccc5C6(C)C)cc4)c21)n3-c1ccccc1.

What is the InChIKey of 3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene?

The InChIKey is RVHYAYQLWMROLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N2/c1-51(2)29-30-52(3,4)44-32-47-40(31-43(44)51)49-46(54(47)34-15-8-7-9-16-34)28-27-38-37-17-11-13-22-45(37)55(50(38)49)35-25-23-33(24-26-35)36-19-14-21-42-48(36)39-18-10-12-20-41(39)53(42,5)6/h7-28,31-32H,29-30H2,1-6H3.

What are the key properties of 3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene?

3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene has a molecular weight of 710.97 g/mol, XLogP of 14.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(9,9-dimethylfluoren-4-yl)phenyl]-18,18,21,21-tetramethyl-14-phenyl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17(22),23-nonaene is sourced from PubChem (CID 177086843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).