N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide

C45H39N3 — CID 174309290

About N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide

N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide (PubChem CID 174309290) has the molecular formula C45H39N3 and a molecular weight of 621.83 g/mol. Its IUPAC name is N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide
• PubChem CID: 174309290
• Molecular Formula: C45H39N3
• Molecular Weight: 621.83 g/mol
• Exact Mass: 621.31
• IUPAC Name: N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide
• SMILES: [H]/N=C/C=C(\C)c1ccccc1C(/C=C/c1ccc(-c2cccc3c2-c2cc4ccccc4cc2C3(C)C)cc1)/N=C(\N)c1ccccc1
• InChI: InChI=1S/C45H39N3/c1-30(26-27-46)36-16-9-10-17-38(36)42(48-44(47)33-12-5-4-6-13-33)25-22-31-20-23-32(24-21-31)37-18-11-19-40-43(37)39-28-34-14-7-8-15-35(34)29-41(39)45(40,2)3/h4-29,42,46H,1-3H3,(H2,47,48)/b25-22+,30-26+,46-27+
• InChIKey: SYWDNZREJRBDAO-RJCJHNMTSA-N
• XLogP: 11.03
• TPSA: 62.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.83
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide?

The IUPAC name of N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide (CID 174309290) is N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide.

What is the SMILES notation for N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide?

The canonical SMILES for N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide is [H]/N=C/C=C(\C)c1ccccc1C(/C=C/c1ccc(-c2cccc3c2-c2cc4ccccc4cc2C3(C)C)cc1)/N=C(\N)c1ccccc1.

What is the InChIKey of N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide?

The InChIKey is SYWDNZREJRBDAO-RJCJHNMTSA-N. The full InChI is InChI=1S/C45H39N3/c1-30(26-27-46)36-16-9-10-17-38(36)42(48-44(47)33-12-5-4-6-13-33)25-22-31-20-23-32(24-21-31)37-18-11-19-40-43(37)39-28-34-14-7-8-15-35(34)29-41(39)45(40,2)3/h4-29,42,46H,1-3H3,(H2,47,48)/b25-22+,30-26+,46-27+.

What are the key properties of N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide?

N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide has a molecular weight of 621.83 g/mol, XLogP of 11.03, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-[2-[(E)-4-iminobut-2-en-2-yl]phenyl]prop-2-enyl]benzenecarboximidamide is sourced from PubChem (CID 174309290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).