4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine

C77H53N3 — CID 90305743

About 4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine

4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 90305743) has the molecular formula C77H53N3 and a molecular weight of 1020.29 g/mol. Its IUPAC name is 4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
• PubChem CID: 90305743
• Molecular Formula: C77H53N3
• Molecular Weight: 1020.29 g/mol
• Exact Mass: 1019.42
• IUPAC Name: 4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
• SMILES: CC1(C)c2cc(-c3ccc4c5c6ccc7cccc8ccc(cc5n(-c5ccc9ccccc9c5)c4c3)c6c87)ccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21
• InChI: InChI=1S/C77H53N3/c1-77(2)70-46-56(57-32-42-68-72(47-57)80(64-35-29-51-17-12-13-18-55(51)45-64)73-48-58-26-25-53-19-14-20-54-30-43-69(76(68)73)75(58)74(53)54)31-41-66(70)67-44-40-65(49-71(67)77)79(61-33-27-52(28-34-61)50-15-6-3-7-16-50)63-38-36-62(37-39-63)78(59-21-8-4-9-22-59)60-23-10-5-11-24-60/h3-49H,1-2H3
• InChIKey: FUTADMAJNNCYRW-UHFFFAOYSA-N
• XLogP: 21.41
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.29
LogP ≤ 5	21.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?

The IUPAC name of 4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine (CID 90305743) is 4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine.

What is the SMILES notation for 4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?

The canonical SMILES for 4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine is CC1(C)c2cc(-c3ccc4c5c6ccc7cccc8ccc(cc5n(-c5ccc9ccccc9c5)c4c3)c6c87)ccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.

What is the InChIKey of 4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?

The InChIKey is FUTADMAJNNCYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H53N3/c1-77(2)70-46-56(57-32-42-68-72(47-57)80(64-35-29-51-17-12-13-18-55(51)45-64)73-48-58-26-25-53-19-14-20-54-30-43-69(76(68)73)75(58)74(53)54)31-41-66(70)67-44-40-65(49-71(67)77)79(61-33-27-52(28-34-61)50-15-6-3-7-16-50)63-38-36-62(37-39-63)78(59-21-8-4-9-22-59)60-23-10-5-11-24-60/h3-49H,1-2H3.

What are the key properties of 4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?

4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 1020.29 g/mol, XLogP of 21.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[9,9-dimethyl-7-(9-naphthalen-2-yl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaen-6-yl)fluoren-2-yl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 90305743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).