N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine

C73H62N2 — CID 176611458

About N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine

N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine (PubChem CID 176611458) has the molecular formula C73H62N2 and a molecular weight of 967.31 g/mol. Its IUPAC name is N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
• PubChem CID: 176611458
• Molecular Formula: C73H62N2
• Molecular Weight: 967.31 g/mol
• Exact Mass: 966.49
• IUPAC Name: N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4cc(-c5ccccc5)c(-c5ccc(N(c6ccccc6)c6cccc(C7C8CC9CC(C8)CC7C9)c6)cc5)cc4-c4ccccc4)cc3)cc21
• InChI: InChI=1S/C73H62N2/c1-73(2)70-29-16-15-28-64(70)65-39-38-63(46-71(65)73)75(59-25-13-6-14-26-59)61-36-32-54(33-37-61)69-48-66(51-18-7-3-8-19-51)68(47-67(69)52-20-9-4-10-21-52)53-30-34-60(35-31-53)74(58-23-11-5-12-24-58)62-27-17-22-55(45-62)72-56-41-49-40-50(43-56)44-57(72)42-49/h3-39,45-50,56-57,72H,40-44H2,1-2H3
• InChIKey: LYMDASOCTGESQI-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.31
LogP ≤ 5	20.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?

The IUPAC name of N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine (CID 176611458) is N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine.

What is the SMILES notation for N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?

The canonical SMILES for N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4cc(-c5ccccc5)c(-c5ccc(N(c6ccccc6)c6cccc(C7C8CC9CC(C8)CC7C9)c6)cc5)cc4-c4ccccc4)cc3)cc21.

What is the InChIKey of N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?

The InChIKey is LYMDASOCTGESQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H62N2/c1-73(2)70-29-16-15-28-64(70)65-39-38-63(46-71(65)73)75(59-25-13-6-14-26-59)61-36-32-54(33-37-61)69-48-66(51-18-7-3-8-19-51)68(47-67(69)52-20-9-4-10-21-52)53-30-34-60(35-31-53)74(58-23-11-5-12-24-58)62-27-17-22-55(45-62)72-56-41-49-40-50(43-56)44-57(72)42-49/h3-39,45-50,56-57,72H,40-44H2,1-2H3.

What are the key properties of N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?

N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine has a molecular weight of 967.31 g/mol, XLogP of 20.14, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(N-[3-(2-adamantyl)phenyl]anilino)phenyl]-2,5-diphenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine is sourced from PubChem (CID 176611458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).