N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine

C52H37N — CID 140961992

About N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine

N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine (PubChem CID 140961992) has the molecular formula C52H37N and a molecular weight of 675.88 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine
• PubChem CID: 140961992
• Molecular Formula: C52H37N
• Molecular Weight: 675.88 g/mol
• Exact Mass: 675.29
• IUPAC Name: N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine
• SMILES: Cc1cc(C)cc(N(c2ccc3cc4c(cc3c2)C2(c3ccccc3-c3ccccc32)c2c-4c3ccccc3c3ccccc23)c2ccccc2C)c1
• InChI: InChI=1S/C52H37N/c1-32-26-33(2)28-38(27-32)53(49-23-13-4-14-34(49)3)37-25-24-35-30-45-48(31-36(35)29-37)52(46-21-11-9-17-41(46)42-18-10-12-22-47(42)52)51-44-20-8-6-16-40(44)39-15-5-7-19-43(39)50(45)51/h4-31H,1-3H3
• InChIKey: WCHDDPOCVJHOJX-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.88
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine?

The IUPAC name of N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine (CID 140961992) is N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine.

What is the SMILES notation for N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine?

The canonical SMILES for N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine is Cc1cc(C)cc(N(c2ccc3cc4c(cc3c2)C2(c3ccccc3-c3ccccc32)c2c-4c3ccccc3c3ccccc23)c2ccccc2C)c1.

What is the InChIKey of N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine?

The InChIKey is WCHDDPOCVJHOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N/c1-32-26-33(2)28-38(27-32)53(49-23-13-4-14-34(49)3)37-25-24-35-30-45-48(31-36(35)29-37)52(46-21-11-9-17-41(46)42-18-10-12-22-47(42)52)51-44-20-8-6-16-40(44)39-15-5-7-19-43(39)50(45)51/h4-31H,1-3H3.

What are the key properties of N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine?

N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine has a molecular weight of 675.88 g/mol, XLogP of 13.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-N-(2-methylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-amine is sourced from PubChem (CID 140961992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).