2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine

C114H124N2 — CID 138667719

About 2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine

2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine (PubChem CID 138667719) has the molecular formula C114H124N2 and a molecular weight of 1522.26 g/mol. Its IUPAC name is 2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine.

Molecular Properties

• Compound Name: 2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine
• PubChem CID: 138667719
• Molecular Formula: C114H124N2
• Molecular Weight: 1522.26 g/mol
• Exact Mass: 1520.98
• IUPAC Name: 2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine
• SMILES: CCCCCCCC1(CCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(N(c5ccccc5)c5c6ccccc6c(N(c6ccccc6)c6ccc7c(c6)C(C)(C)c6cc(-c8ccc9c(c8)C(CCCCCCC)(CCCCCCC)c8ccccc8-9)ccc6-7)c6cc(C(C)(C)C)ccc56)ccc3-4)cc21
• InChI: InChI=1S/C114H124N2/c1-12-16-20-24-40-68-113(69-41-25-21-17-13-2)100-52-38-36-48-88(100)94-63-56-81(74-106(94)113)79-54-61-90-92-66-59-86(77-104(92)111(8,9)102(90)72-79)115(84-44-30-28-31-45-84)108-96-50-34-35-51-97(96)109(99-76-83(110(5,6)7)58-65-98(99)108)116(85-46-32-29-33-47-85)87-60-67-93-91-62-55-80(73-103(91)112(10,11)105(93)78-87)82-57-64-95-89-49-37-39-53-101(89)114(107(95)75-82,70-42-26-22-18-14-3)71-43-27-23-19-15-4/h28-39,44-67,72-78H,12-27,40-43,68-71H2,1-11H3
• InChIKey: SYZZTNOJIVAPJH-UHFFFAOYSA-N
• XLogP: 34.15
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 32
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1522.26
LogP ≤ 5	34.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine?

The IUPAC name of 2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine (CID 138667719) is 2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine.

What is the SMILES notation for 2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine?

The canonical SMILES for 2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine is CCCCCCCC1(CCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(N(c5ccccc5)c5c6ccccc6c(N(c6ccccc6)c6ccc7c(c6)C(C)(C)c6cc(-c8ccc9c(c8)C(CCCCCCC)(CCCCCCC)c8ccccc8-9)ccc6-7)c6cc(C(C)(C)C)ccc56)ccc3-4)cc21.

What is the InChIKey of 2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine?

The InChIKey is SYZZTNOJIVAPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H124N2/c1-12-16-20-24-40-68-113(69-41-25-21-17-13-2)100-52-38-36-48-88(100)94-63-56-81(74-106(94)113)79-54-61-90-92-66-59-86(77-104(92)111(8,9)102(90)72-79)115(84-44-30-28-31-45-84)108-96-50-34-35-51-97(96)109(99-76-83(110(5,6)7)58-65-98(99)108)116(85-46-32-29-33-47-85)87-60-67-93-91-62-55-80(73-103(91)112(10,11)105(93)78-87)82-57-64-95-89-49-37-39-53-101(89)114(107(95)75-82,70-42-26-22-18-14-3)71-43-27-23-19-15-4/h28-39,44-67,72-78H,12-27,40-43,68-71H2,1-11H3.

What are the key properties of 2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine?

2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine has a molecular weight of 1522.26 g/mol, XLogP of 34.15, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-9-N,10-N-bis[7-(9,9-diheptylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9-N,10-N-diphenylanthracene-9,10-diamine is sourced from PubChem (CID 138667719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).