7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine

C76H71N — CID 168837048

About 7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine

7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine (PubChem CID 168837048) has the molecular formula C76H71N and a molecular weight of 998.41 g/mol. Its IUPAC name is 7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine.

Molecular Properties

• Compound Name: 7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine
• PubChem CID: 168837048
• Molecular Formula: C76H71N
• Molecular Weight: 998.41 g/mol
• Exact Mass: 997.56
• IUPAC Name: 7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine
• SMILES: CCCCCCC1(CCCCCC)c2cc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc34)ccc2-c2ccc(N(c3ccc(C)c4ccccc34)c3ccc(C)c4ccccc34)cc21
• InChI: InChI=1S/C76H71N/c1-7-9-11-23-45-76(46-24-12-10-8-2)69-48-53(74-65-32-19-17-30-63(65)73(64-31-18-20-33-66(64)74)52-37-40-58-57-27-21-22-34-67(57)75(5,6)68(58)47-52)38-41-59(69)60-42-39-54(49-70(60)76)77(71-43-35-50(3)55-25-13-15-28-61(55)71)72-44-36-51(4)56-26-14-16-29-62(56)72/h13-22,25-44,47-49H,7-12,23-24,45-46H2,1-6H3
• InChIKey: ISKWAUYOPQOXFZ-UHFFFAOYSA-N
• XLogP: 22.23
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.41
LogP ≤ 5	22.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine?

The IUPAC name of 7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine (CID 168837048) is 7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine.

What is the SMILES notation for 7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine?

The canonical SMILES for 7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine is CCCCCCC1(CCCCCC)c2cc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc34)ccc2-c2ccc(N(c3ccc(C)c4ccccc34)c3ccc(C)c4ccccc34)cc21.

What is the InChIKey of 7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine?

The InChIKey is ISKWAUYOPQOXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H71N/c1-7-9-11-23-45-76(46-24-12-10-8-2)69-48-53(74-65-32-19-17-30-63(65)73(64-31-18-20-33-66(64)74)52-37-40-58-57-27-21-22-34-67(57)75(5,6)68(58)47-52)38-41-59(69)60-42-39-54(49-70(60)76)77(71-43-35-50(3)55-25-13-15-28-61(55)71)72-44-36-51(4)56-26-14-16-29-62(56)72/h13-22,25-44,47-49H,7-12,23-24,45-46H2,1-6H3.

What are the key properties of 7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine?

7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine has a molecular weight of 998.41 g/mol, XLogP of 22.23, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dihexyl-N,N-bis(4-methylnaphthalen-1-yl)fluoren-2-amine is sourced from PubChem (CID 168837048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).