4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile

C48H39N3 — CID 174309678

About 4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile

4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile (PubChem CID 174309678) has the molecular formula C48H39N3 and a molecular weight of 657.86 g/mol. Its IUPAC name is 4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile
• PubChem CID: 174309678
• Molecular Formula: C48H39N3
• Molecular Weight: 657.86 g/mol
• Exact Mass: 657.31
• IUPAC Name: 4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(/C=C/C(NC(N)c4ccccc4)c4ccccc4-c4ccc(C#N)cc4)c3)cccc21
• InChI: InChI=1S/C48H39N3/c1-48(2)43-21-11-20-40(46(43)42-29-36-15-6-7-16-37(36)30-44(42)48)38-17-10-12-32(28-38)24-27-45(51-47(50)35-13-4-3-5-14-35)41-19-9-8-18-39(41)34-25-22-33(31-49)23-26-34/h3-30,45,47,51H,50H2,1-2H3/b27-24+
• InChIKey: QQLUUXOPFPDDPN-SOYKGTTHSA-N
• XLogP: 11.35
• TPSA: 61.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.86
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile?

The IUPAC name of 4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile (CID 174309678) is 4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile.

What is the SMILES notation for 4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile?

The canonical SMILES for 4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile is CC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(/C=C/C(NC(N)c4ccccc4)c4ccccc4-c4ccc(C#N)cc4)c3)cccc21.

What is the InChIKey of 4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile?

The InChIKey is QQLUUXOPFPDDPN-SOYKGTTHSA-N. The full InChI is InChI=1S/C48H39N3/c1-48(2)43-21-11-20-40(46(43)42-29-36-15-6-7-16-37(36)30-44(42)48)38-17-10-12-32(28-38)24-27-45(51-47(50)35-13-4-3-5-14-35)41-19-9-8-18-39(41)34-25-22-33(31-49)23-26-34/h3-30,45,47,51H,50H2,1-2H3/b27-24+.

What are the key properties of 4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile?

4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile has a molecular weight of 657.86 g/mol, XLogP of 11.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile is sourced from PubChem (CID 174309678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).