1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine

C63H41ClN2 — CID 146601590

About 1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine

1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine (PubChem CID 146601590) has the molecular formula C63H41ClN2 and a molecular weight of 861.49 g/mol. Its IUPAC name is 1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine
• PubChem CID: 146601590
• Molecular Formula: C63H41ClN2
• Molecular Weight: 861.49 g/mol
• Exact Mass: 860.30
• IUPAC Name: 1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine
• SMILES: Clc1cccc(N(c2ccc(-c3ccccc3)cc2)c2cccc(N(c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)c3ccc4ccc5ccccc5c4c3)c2)c1
• InChI: InChI=1S/C63H41ClN2/c64-46-17-12-18-48(38-46)65(47-33-30-43(31-34-47)42-14-2-1-3-15-42)49-19-13-20-50(39-49)66(51-35-32-45-29-28-44-16-4-5-21-53(44)57(45)40-51)52-36-37-62-58(41-52)56-24-8-11-27-61(56)63(62)59-25-9-6-22-54(59)55-23-7-10-26-60(55)63/h1-41H
• InChIKey: RSZVEADYXWYQHB-UHFFFAOYSA-N
• XLogP: 17.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.49
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine?

The IUPAC name of 1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine (CID 146601590) is 1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine is Clc1cccc(N(c2ccc(-c3ccccc3)cc2)c2cccc(N(c3ccc4c(c3)-c3ccccc3C43c4ccccc4-c4ccccc43)c3ccc4ccc5ccccc5c4c3)c2)c1.

What is the InChIKey of 1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine?

The InChIKey is RSZVEADYXWYQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41ClN2/c64-46-17-12-18-48(38-46)65(47-33-30-43(31-34-47)42-14-2-1-3-15-42)49-19-13-20-50(39-49)66(51-35-32-45-29-28-44-16-4-5-21-53(44)57(45)40-51)52-36-37-62-58(41-52)56-24-8-11-27-61(56)63(62)59-25-9-6-22-54(59)55-23-7-10-26-60(55)63/h1-41H.

What are the key properties of 1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine?

1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine has a molecular weight of 861.49 g/mol, XLogP of 17.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(3-chlorophenyl)-3-N-phenanthren-3-yl-1-N-(4-phenylphenyl)-3-N-(9,9'-spirobi[fluorene]-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 146601590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).