N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide

C57H39N3 — CID 137302877

About N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide

N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide (PubChem CID 137302877) has the molecular formula C57H39N3 and a molecular weight of 765.96 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide.

Molecular Properties

• Compound Name: N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide
• PubChem CID: 137302877
• Molecular Formula: C57H39N3
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.31
• IUPAC Name: N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide
• SMILES: [H]/N=C(\N=C(/N)c1ccccc1)c1c(-c2ccc(-c3ccc(C4(c5ccccc5)c5ccccc5-c5c4ccc4ccccc54)cc3)cc2)c2ccccc2c2ccccc12
• InChI: InChI=1S/C57H39N3/c58-55(41-16-3-1-4-17-41)60-56(59)54-48-24-12-10-22-46(48)45-21-9-11-23-47(45)52(54)40-29-27-37(28-30-40)38-31-34-43(35-32-38)57(42-18-5-2-6-19-42)50-26-14-13-25-49(50)53-44-20-8-7-15-39(44)33-36-51(53)57/h1-36H,(H3,58,59,60)
• InChIKey: BXBWDECYNWSQOJ-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 62.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide?

The IUPAC name of N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide (CID 137302877) is N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide.

What is the SMILES notation for N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide?

The canonical SMILES for N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide is [H]/N=C(\N=C(/N)c1ccccc1)c1c(-c2ccc(-c3ccc(C4(c5ccccc5)c5ccccc5-c5c4ccc4ccccc54)cc3)cc2)c2ccccc2c2ccccc12.

What is the InChIKey of N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide?

The InChIKey is BXBWDECYNWSQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N3/c58-55(41-16-3-1-4-17-41)60-56(59)54-48-24-12-10-22-46(48)45-21-9-11-23-47(45)52(54)40-29-27-37(28-30-40)38-31-34-43(35-32-38)57(42-18-5-2-6-19-42)50-26-14-13-25-49(50)53-44-20-8-7-15-39(44)33-36-51(53)57/h1-36H,(H3,58,59,60).

What are the key properties of N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide?

N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide has a molecular weight of 765.96 g/mol, XLogP of 13.57, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide is sourced from PubChem (CID 137302877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).