5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole]

C49H33N — CID 121308022

About 5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole]

5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole] (PubChem CID 121308022) has the molecular formula C49H33N and a molecular weight of 635.81 g/mol. Its IUPAC name is 5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole].

Molecular Properties

• Compound Name: 5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole]
• PubChem CID: 121308022
• Molecular Formula: C49H33N
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.26
• IUPAC Name: 5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole]
• SMILES: Cc1ccc(-c2c3ccccc3c(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4c3c3ccccc3n4C)c3ccccc23)cc1
• InChI: InChI=1S/C49H33N/c1-30-26-28-31(29-27-30)44-32-14-3-5-16-34(32)45(35-17-6-4-15-33(35)44)39-21-13-24-42-46(39)36-18-7-10-22-40(36)49(42)41-23-11-8-19-37(41)48-47(49)38-20-9-12-25-43(38)50(48)2/h3-29H,1-2H3
• InChIKey: FMENMFKBLPVPRI-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.81
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole]?

The IUPAC name of 5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole] (CID 121308022) is 5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole].

What is the SMILES notation for 5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole]?

The canonical SMILES for 5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole] is Cc1ccc(-c2c3ccccc3c(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4c3c3ccccc3n4C)c3ccccc23)cc1.

What is the InChIKey of 5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole]?

The InChIKey is FMENMFKBLPVPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N/c1-30-26-28-31(29-27-30)44-32-14-3-5-16-34(32)45(35-17-6-4-15-33(35)44)39-21-13-24-42-46(39)36-18-7-10-22-40(36)49(42)41-23-11-8-19-37(41)48-47(49)38-20-9-12-25-43(38)50(48)2/h3-29H,1-2H3.

What are the key properties of 5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole]?

5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole] has a molecular weight of 635.81 g/mol, XLogP of 12.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-methyl-4-[10-(4-methylphenyl)anthracen-9-yl]spiro[fluorene-9,10'-indeno[1,2-b]indole] is sourced from PubChem (CID 121308022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).