4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline

C125H84N4 — CID 160594444

About 4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline

4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline (PubChem CID 160594444) has the molecular formula C125H84N4 and a molecular weight of 1642.08 g/mol. Its IUPAC name is 4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline
• PubChem CID: 160594444
• Molecular Formula: C125H84N4
• Molecular Weight: 1642.08 g/mol
• Exact Mass: 1640.67
• IUPAC Name: 4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline
• SMILES: CC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)c3cc5ccc6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)c7ccc(c5c67)c3n4-c3ccccc3)ccc21.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)c3cc5ccc6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)c7ccc(c5c67)c3n4-c3ccccc3)c2)cc1
• InChI: InChI=1S/C64H42N2.C61H42N2/c1-6-16-43(17-7-1)49-38-50(44-18-8-2-9-19-44)40-51(39-49)47-31-37-61-59(41-47)60-42-48-27-26-46-30-34-56(57-35-36-58(63(48)62(46)57)64(60)66(61)54-24-14-5-15-25-54)45-28-32-55(33-29-45)65(52-20-10-3-11-21-52)53-22-12-4-13-23-53;1-61(2)55-21-13-12-20-49(55)52-36-41(27-34-56(52)61)42-28-35-57-53(37-42)54-38-43-23-22-40-26-31-48(50-32-33-51(59(43)58(40)50)60(54)63(57)46-18-10-5-11-19-46)39-24-29-47(30-25-39)62(44-14-6-3-7-15-44)45-16-8-4-9-17-45/h1-42H;3-38H,1-2H3
• InChIKey: RDLGAHRRETUNMA-UHFFFAOYSA-N
• XLogP: 34.61
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1642.08
LogP ≤ 5	34.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline (CID 160594444) is 4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline is CC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)c3cc5ccc6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)c7ccc(c5c67)c3n4-c3ccccc3)ccc21.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc4c(c3)c3cc5ccc6ccc(-c7ccc(N(c8ccccc8)c8ccccc8)cc7)c7ccc(c5c67)c3n4-c3ccccc3)c2)cc1.

What is the InChIKey of 4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline?

The InChIKey is RDLGAHRRETUNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2.C61H42N2/c1-6-16-43(17-7-1)49-38-50(44-18-8-2-9-19-44)40-51(39-49)47-31-37-61-59(41-47)60-42-48-27-26-46-30-34-56(57-35-36-58(63(48)62(46)57)64(60)66(61)54-24-14-5-15-25-54)45-28-32-55(33-29-45)65(52-20-10-3-11-21-52)53-22-12-4-13-23-53;1-61(2)55-21-13-12-20-49(55)52-36-41(27-34-56(52)61)42-28-35-57-53(37-42)54-38-43-23-22-40-26-31-48(50-32-33-51(59(43)58(40)50)60(54)63(57)46-18-10-5-11-19-46)39-24-29-47(30-25-39)62(44-14-6-3-7-15-44)45-16-8-4-9-17-45/h1-42H;3-38H,1-2H3.

What are the key properties of 4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline?

4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline has a molecular weight of 1642.08 g/mol, XLogP of 34.61, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(9,9-dimethylfluoren-3-yl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline;4-[7-(3,5-diphenylphenyl)-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline is sourced from PubChem (CID 160594444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).