2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline

C57H46N2 — CID 167353960

About 2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline

2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline (PubChem CID 167353960) has the molecular formula C57H46N2 and a molecular weight of 759.01 g/mol. Its IUPAC name is 2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline.

Molecular Properties

• Compound Name: 2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline
• PubChem CID: 167353960
• Molecular Formula: C57H46N2
• Molecular Weight: 759.01 g/mol
• Exact Mass: 758.37
• IUPAC Name: 2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline
• SMILES: CC1CC2CC(C)C3(c4ccc(-c5ccc(-c6cccc(-c7nc8c(ccc9ccccc98)nc7-c7ccccc7)c6)cc5)cc4-c4c3ccc3ccccc43)C(C1)C2
• InChI: InChI=1S/C57H46N2/c1-35-29-37-31-36(2)57(46(30-35)32-37)50-26-24-44(34-49(50)53-47-17-8-6-11-40(47)23-27-51(53)57)39-21-19-38(20-22-39)43-15-10-16-45(33-43)55-54(42-13-4-3-5-14-42)58-52-28-25-41-12-7-9-18-48(41)56(52)59-55/h3-28,33-37,46H,29-32H2,1-2H3
• InChIKey: BWFNNYGNDWGETC-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.01
LogP ≤ 5	14.96
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 2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline?

The IUPAC name of 2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline (CID 167353960) is 2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline.

What is the SMILES notation for 2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline?

The canonical SMILES for 2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline is CC1CC2CC(C)C3(c4ccc(-c5ccc(-c6cccc(-c7nc8c(ccc9ccccc98)nc7-c7ccccc7)c6)cc5)cc4-c4c3ccc3ccccc43)C(C1)C2.

What is the InChIKey of 2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline?

The InChIKey is BWFNNYGNDWGETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46N2/c1-35-29-37-31-36(2)57(46(30-35)32-37)50-26-24-44(34-49(50)53-47-17-8-6-11-40(47)23-27-51(53)57)39-21-19-38(20-22-39)43-15-10-16-45(33-43)55-54(42-13-4-3-5-14-42)58-52-28-25-41-12-7-9-18-48(41)56(52)59-55/h3-28,33-37,46H,29-32H2,1-2H3.

What are the key properties of 2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline?

2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline has a molecular weight of 759.01 g/mol, XLogP of 14.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline is sourced from PubChem (CID 167353960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).