4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline

C64H49N — CID 146247654

About 4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline

4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 146247654) has the molecular formula C64H49N and a molecular weight of 832.10 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
• PubChem CID: 146247654
• Molecular Formula: C64H49N
• Molecular Weight: 832.10 g/mol
• Exact Mass: 831.39
• IUPAC Name: 4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3ccc(-c4cccc(-c5ccc(N(c6ccc(C7=CCCC=C7)cc6)c6ccc(-c7ccccc7)cc6)cc5)c4)cc32)c2ccccc21
• InChI: InChI=1S/C64H49N/c1-63(2)58-24-11-13-26-60(58)64(61-27-14-12-25-59(61)63)57-23-10-9-22-55(57)56-41-34-51(43-62(56)64)50-21-15-20-49(42-50)48-32-39-54(40-33-48)65(52-35-28-46(29-36-52)44-16-5-3-6-17-44)53-37-30-47(31-38-53)45-18-7-4-8-19-45/h3,5-7,9-43H,4,8H2,1-2H3
• InChIKey: QEFBXSBOIBCBAH-UHFFFAOYSA-N
• XLogP: 16.89
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.10
LogP ≤ 5	16.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline (CID 146247654) is 4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline is CC1(C)c2ccccc2C2(c3ccccc3-c3ccc(-c4cccc(-c5ccc(N(c6ccc(C7=CCCC=C7)cc6)c6ccc(-c7ccccc7)cc6)cc5)c4)cc32)c2ccccc21.

What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

The InChIKey is QEFBXSBOIBCBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H49N/c1-63(2)58-24-11-13-26-60(58)64(61-27-14-12-25-59(61)63)57-23-10-9-22-55(57)56-41-34-51(43-62(56)64)50-21-15-20-49(42-50)48-32-39-54(40-33-48)65(52-35-28-46(29-36-52)44-16-5-3-6-17-44)53-37-30-47(31-38-53)45-18-7-4-8-19-45/h3,5-7,9-43H,4,8H2,1-2H3.

What are the key properties of 4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline?

4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 832.10 g/mol, XLogP of 16.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 146247654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).