7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine

C56H44N2 — CID 90088608

About 7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine

7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine (PubChem CID 90088608) has the molecular formula C56H44N2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine.

Molecular Properties

• Compound Name: 7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine
• PubChem CID: 90088608
• Molecular Formula: C56H44N2
• Molecular Weight: 744.98 g/mol
• Exact Mass: 744.35
• IUPAC Name: 7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine
• SMILES: C=C/C=C\c1cccc(N(c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc5ccccc5c4)c4cccc5ccccc45)ccc2-3)c2ccc3ccccc3c2)c1C
• InChI: InChI=1S/C56H44N2/c1-5-6-15-39-21-13-24-54(38(39)2)57(45-28-26-40-16-7-9-19-43(40)34-45)47-30-32-50-51-33-31-48(37-53(51)56(3,4)52(50)36-47)58(46-29-27-41-17-8-10-20-44(41)35-46)55-25-14-22-42-18-11-12-23-49(42)55/h5-37H,1H2,2-4H3/b15-6-
• InChIKey: KXZNDGSBEXZYAJ-UUASQNMZSA-N
• XLogP: 15.90
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.98
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine?

The IUPAC name of 7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine (CID 90088608) is 7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine.

What is the SMILES notation for 7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine?

The canonical SMILES for 7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine is C=C/C=C\c1cccc(N(c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc5ccccc5c4)c4cccc5ccccc45)ccc2-3)c2ccc3ccccc3c2)c1C.

What is the InChIKey of 7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine?

The InChIKey is KXZNDGSBEXZYAJ-UUASQNMZSA-N. The full InChI is InChI=1S/C56H44N2/c1-5-6-15-39-21-13-24-54(38(39)2)57(45-28-26-40-16-7-9-19-43(40)34-45)47-30-32-50-51-33-31-48(37-53(51)56(3,4)52(50)36-47)58(46-29-27-41-17-8-10-20-44(41)35-46)55-25-14-22-42-18-11-12-23-49(42)55/h5-37H,1H2,2-4H3/b15-6-.

What are the key properties of 7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine?

7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine has a molecular weight of 744.98 g/mol, XLogP of 15.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N,7-N-dinaphthalen-2-ylfluorene-2,7-diamine is sourced from PubChem (CID 90088608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).