7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine

C52H46N2 — CID 175611283

About 7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine

7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine (PubChem CID 175611283) has the molecular formula C52H46N2 and a molecular weight of 698.95 g/mol. Its IUPAC name is 7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine.

Molecular Properties

• Compound Name: 7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine
• PubChem CID: 175611283
• Molecular Formula: C52H46N2
• Molecular Weight: 698.95 g/mol
• Exact Mass: 698.37
• IUPAC Name: 7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine
• SMILES: Cc1cccc(N(c2ccccc2)c2ccc3c(c2)C2(C4=C(C=CCC4)c4ccccc42)c2cc(N(c4ccccc4)C4CC(C)C=CC4C)ccc2-3)c1
• InChI: InChI=1S/C52H46N2/c1-35-15-14-20-40(31-35)53(38-16-6-4-7-17-38)41-27-29-45-46-30-28-42(54(39-18-8-5-9-19-39)51-32-36(2)25-26-37(51)3)34-50(46)52(49(45)33-41)47-23-12-10-21-43(47)44-22-11-13-24-48(44)52/h4-12,14-23,25-31,33-34,36-37,51H,13,24,32H2,1-3H3
• InChIKey: MEDHKCGLQPDBGQ-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.95
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine?

The IUPAC name of 7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine (CID 175611283) is 7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine.

What is the SMILES notation for 7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine?

The canonical SMILES for 7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine is Cc1cccc(N(c2ccccc2)c2ccc3c(c2)C2(C4=C(C=CCC4)c4ccccc42)c2cc(N(c4ccccc4)C4CC(C)C=CC4C)ccc2-3)c1.

What is the InChIKey of 7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine?

The InChIKey is MEDHKCGLQPDBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N2/c1-35-15-14-20-40(31-35)53(38-16-6-4-7-17-38)41-27-29-45-46-30-28-42(54(39-18-8-5-9-19-39)51-32-36(2)25-26-37(51)3)34-50(46)52(49(45)33-41)47-23-12-10-21-43(47)44-22-11-13-24-48(44)52/h4-12,14-23,25-31,33-34,36-37,51H,13,24,32H2,1-3H3.

What are the key properties of 7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine?

7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine has a molecular weight of 698.95 g/mol, XLogP of 13.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N'-(2,5-dimethylcyclohex-3-en-1-yl)-2-N'-(3-methylphenyl)-2-N',7-N'-diphenylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2',7'-diamine is sourced from PubChem (CID 175611283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).