N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide

C68H53N3 — CID 137227622

About N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide

N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide (PubChem CID 137227622) has the molecular formula C68H53N3 and a molecular weight of 912.19 g/mol. Its IUPAC name is N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide.

Molecular Properties

• Compound Name: N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide
• PubChem CID: 137227622
• Molecular Formula: C68H53N3
• Molecular Weight: 912.19 g/mol
• Exact Mass: 911.42
• IUPAC Name: N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide
• SMILES: [H]/N=C(/NC(NCc1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)c4ccccc34)c3ccccc23)cc1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C68H53N3/c1-68(2)64-24-14-13-23-62(64)63-38-37-53(43-65(63)68)48-25-29-49(30-26-48)54-39-41-60(58-21-11-9-19-56(54)58)61-42-40-55(57-20-10-12-22-59(57)61)50-31-35-52(36-32-50)67(70-44-45-15-5-3-6-16-45)71-66(69)51-33-27-47(28-34-51)46-17-7-4-8-18-46/h3-43,67,70H,44H2,1-2H3,(H2,69,71)
• InChIKey: UKNHDXOCBKNELV-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 47.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.19
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide?

The IUPAC name of N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide (CID 137227622) is N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide.

What is the SMILES notation for N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide?

The canonical SMILES for N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide is [H]/N=C(/NC(NCc1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)c4ccccc34)c3ccccc23)cc1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide?

The InChIKey is UKNHDXOCBKNELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H53N3/c1-68(2)64-24-14-13-23-62(64)63-38-37-53(43-65(63)68)48-25-29-49(30-26-48)54-39-41-60(58-21-11-9-19-56(54)58)61-42-40-55(57-20-10-12-22-59(57)61)50-31-35-52(36-32-50)67(70-44-45-15-5-3-6-16-45)71-66(69)51-33-27-47(28-34-51)46-17-7-4-8-18-46/h3-43,67,70H,44H2,1-2H3,(H2,69,71).

What are the key properties of N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide?

N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide has a molecular weight of 912.19 g/mol, XLogP of 17.04, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(benzylamino)-[4-[4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]naphthalen-1-yl]phenyl]methyl]-4-phenylbenzenecarboximidamide is sourced from PubChem (CID 137227622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).