N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine

C51H45N — CID 142481101

About N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine

N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine (PubChem CID 142481101) has the molecular formula C51H45N and a molecular weight of 671.93 g/mol. Its IUPAC name is N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine.

Molecular Properties

• Compound Name: N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine
• PubChem CID: 142481101
• Molecular Formula: C51H45N
• Molecular Weight: 671.93 g/mol
• Exact Mass: 671.36
• IUPAC Name: N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine
• SMILES: C/C=C\C(=C/C=C/c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2C(C)(C)c2ccccc21)N(C)c1ccc2c(c1)C(C)(C)c1ccccc1-2
• InChI: InChI=1S/C51H45N/c1-7-17-35(52(6)36-29-31-39-37-20-8-10-22-41(37)49(2,3)47(39)33-36)19-16-18-34-28-30-40-38-21-9-11-23-42(38)51(48(40)32-34)45-26-14-12-24-43(45)50(4,5)44-25-13-15-27-46(44)51/h7-33H,1-6H3/b17-7-,18-16+,35-19+
• InChIKey: UTCNTXCUBDLJFO-ZHXDWYEPSA-N
• XLogP: 12.60
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.93
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine?

The IUPAC name of N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine (CID 142481101) is N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine.

What is the SMILES notation for N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine?

The canonical SMILES for N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine is C/C=C\C(=C/C=C/c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2C(C)(C)c2ccccc21)N(C)c1ccc2c(c1)C(C)(C)c1ccccc1-2.

What is the InChIKey of N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine?

The InChIKey is UTCNTXCUBDLJFO-ZHXDWYEPSA-N. The full InChI is InChI=1S/C51H45N/c1-7-17-35(52(6)36-29-31-39-37-20-8-10-22-41(37)49(2,3)47(39)33-36)19-16-18-34-28-30-40-38-21-9-11-23-42(38)51(48(40)32-34)45-26-14-12-24-43(45)50(4,5)44-25-13-15-27-46(44)51/h7-33H,1-6H3/b17-7-,18-16+,35-19+.

What are the key properties of N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine?

N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine has a molecular weight of 671.93 g/mol, XLogP of 12.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3E,5Z)-1-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-N,9,9-trimethylfluoren-2-amine is sourced from PubChem (CID 142481101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).