N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline

C72H76N2 — CID 58690841

About N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline

N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline (PubChem CID 58690841) has the molecular formula C72H76N2 and a molecular weight of 969.41 g/mol. Its IUPAC name is N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline.

Molecular Properties

• Compound Name: N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline
• PubChem CID: 58690841
• Molecular Formula: C72H76N2
• Molecular Weight: 969.41 g/mol
• Exact Mass: 968.60
• IUPAC Name: N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline
• SMILES: Cc1ccc(N(c2ccc(-c3ccc4c(C(C)C)c5cc(-c6ccc(N(c7ccc(C8CCCCC8)cc7)c7ccc(C)cc7C)cc6)ccc5c(C(C)C)c4c3)cc2)c2ccc(C3CCCCC3)cc2)c(C)c1
• InChI: InChI=1S/C72H76N2/c1-47(2)71-65-39-29-60(58-27-37-64(38-28-58)74(70-42-20-50(6)44-52(70)8)62-33-23-56(24-34-62)54-17-13-10-14-18-54)46-68(65)72(48(3)4)66-40-30-59(45-67(66)71)57-25-35-63(36-26-57)73(69-41-19-49(5)43-51(69)7)61-31-21-55(22-32-61)53-15-11-9-12-16-53/h19-48,53-54H,9-18H2,1-8H3
• InChIKey: ILMWRGFMVXDXKM-UHFFFAOYSA-N
• XLogP: 21.84
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.41
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline?

The IUPAC name of N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline (CID 58690841) is N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline.

What is the SMILES notation for N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline?

The canonical SMILES for N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline is Cc1ccc(N(c2ccc(-c3ccc4c(C(C)C)c5cc(-c6ccc(N(c7ccc(C8CCCCC8)cc7)c7ccc(C)cc7C)cc6)ccc5c(C(C)C)c4c3)cc2)c2ccc(C3CCCCC3)cc2)c(C)c1.

What is the InChIKey of N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline?

The InChIKey is ILMWRGFMVXDXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76N2/c1-47(2)71-65-39-29-60(58-27-37-64(38-28-58)74(70-42-20-50(6)44-52(70)8)62-33-23-56(24-34-62)54-17-13-10-14-18-54)46-68(65)72(48(3)4)66-40-30-59(45-67(66)71)57-25-35-63(36-26-57)73(69-41-19-49(5)43-51(69)7)61-31-21-55(22-32-61)53-15-11-9-12-16-53/h19-48,53-54H,9-18H2,1-8H3.

What are the key properties of N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline?

N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline has a molecular weight of 969.41 g/mol, XLogP of 21.84, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[4-(4-cyclohexyl-N-(2,4-dimethylphenyl)anilino)phenyl]-9,10-di(propan-2-yl)anthracen-2-yl]phenyl]-N-(4-cyclohexylphenyl)-2,4-dimethylaniline is sourced from PubChem (CID 58690841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).