N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine

C59H45N3 — CID 68546573

About N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine

N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine (PubChem CID 68546573) has the molecular formula C59H45N3 and a molecular weight of 796.03 g/mol. Its IUPAC name is N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
• PubChem CID: 68546573
• Molecular Formula: C59H45N3
• Molecular Weight: 796.03 g/mol
• Exact Mass: 795.36
• IUPAC Name: N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
• SMILES: CC1(C)C2=C(C=CCC2)c2ccc(-c3cc(-c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6cccc7ccccc67)cc5)cc4)nc(-c4ccccc4)n3)cc21
• InChI: InChI=1S/C59H45N3/c1-59(2)53-22-12-11-21-51(53)52-37-32-47(38-54(52)59)56-39-55(60-58(61-56)46-17-7-4-8-18-46)45-26-24-41(25-27-45)43-30-35-49(36-31-43)62(57-23-13-19-44-16-9-10-20-50(44)57)48-33-28-42(29-34-48)40-14-5-3-6-15-40/h3-11,13-21,23-39H,12,22H2,1-2H3
• InChIKey: JBODSXCMDWXUPU-UHFFFAOYSA-N
• XLogP: 15.83
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.03
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?

The IUPAC name of N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine (CID 68546573) is N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine.

What is the SMILES notation for N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?

The canonical SMILES for N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine is CC1(C)C2=C(C=CCC2)c2ccc(-c3cc(-c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6cccc7ccccc67)cc5)cc4)nc(-c4ccccc4)n3)cc21.

What is the InChIKey of N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?

The InChIKey is JBODSXCMDWXUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45N3/c1-59(2)53-22-12-11-21-51(53)52-37-32-47(38-54(52)59)56-39-55(60-58(61-56)46-17-7-4-8-18-46)45-26-24-41(25-27-45)43-30-35-49(36-31-43)62(57-23-13-19-44-16-9-10-20-50(44)57)48-33-28-42(29-34-48)40-14-5-3-6-15-40/h3-11,13-21,23-39H,12,22H2,1-2H3.

What are the key properties of N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine?

N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine has a molecular weight of 796.03 g/mol, XLogP of 15.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine is sourced from PubChem (CID 68546573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).