11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine

C52H35N — CID 129122942

About 11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine

11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine (PubChem CID 129122942) has the molecular formula C52H35N and a molecular weight of 673.86 g/mol. Its IUPAC name is 11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine.

Molecular Properties

• Compound Name: 11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine
• PubChem CID: 129122942
• Molecular Formula: C52H35N
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.28
• IUPAC Name: 11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine
• SMILES: CC1(C)c2ccccc2-c2ccc3c(c(-c4ccc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)cc4)nc4ccccc43)c21
• InChI: InChI=1S/C52H35N/c1-52(2)45-21-11-9-15-37(45)44-30-29-43-38-16-10-12-22-46(38)53-51(49(43)50(44)52)34-26-24-33(25-27-34)47-39-17-5-7-19-41(39)48(42-20-8-6-18-40(42)47)36-28-23-32-13-3-4-14-35(32)31-36/h3-31H,1-2H3
• InChIKey: OIWOHUZSWUASSK-UHFFFAOYSA-N
• XLogP: 14.15
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine?

The IUPAC name of 11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine (CID 129122942) is 11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine.

What is the SMILES notation for 11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine?

The canonical SMILES for 11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine is CC1(C)c2ccccc2-c2ccc3c(c(-c4ccc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)cc4)nc4ccccc43)c21.

What is the InChIKey of 11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine?

The InChIKey is OIWOHUZSWUASSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N/c1-52(2)45-21-11-9-15-37(45)44-30-29-43-38-16-10-12-22-46(38)53-51(49(43)50(44)52)34-26-24-33(25-27-34)47-39-17-5-7-19-41(39)48(42-20-8-6-18-40(42)47)36-28-23-32-13-3-4-14-35(32)31-36/h3-31H,1-2H3.

What are the key properties of 11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine?

11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine has a molecular weight of 673.86 g/mol, XLogP of 14.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]indeno[2,1-i]phenanthridine is sourced from PubChem (CID 129122942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).