3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

C50H37N2OP — CID 122486993

About 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide

3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide (PubChem CID 122486993) has the molecular formula C50H37N2OP and a molecular weight of 712.83 g/mol. Its IUPAC name is 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide.

Molecular Properties

• Compound Name: 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
• PubChem CID: 122486993
• Molecular Formula: C50H37N2OP
• Molecular Weight: 712.83 g/mol
• Exact Mass: 712.26
• IUPAC Name: 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide
• SMILES: CCc1nc2cccc3c2n1-c1c(-c2c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc24)cccc1P3(=O)c1ccccc1
• InChI: InChI=1S/C50H37N2OP/c1-4-45-51-42-25-15-27-44-49(42)52(45)48-39(23-14-26-43(48)54(44,53)32-16-6-5-7-17-32)47-37-21-10-8-19-35(37)46(36-20-9-11-22-38(36)47)31-28-29-34-33-18-12-13-24-40(33)50(2,3)41(34)30-31/h5-30H,4H2,1-3H3
• InChIKey: URXJDCUARBNLCK-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.83
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The IUPAC name of 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide (CID 122486993) is 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide.

What is the SMILES notation for 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The canonical SMILES for 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide is CCc1nc2cccc3c2n1-c1c(-c2c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccccc24)cccc1P3(=O)c1ccccc1.

What is the InChIKey of 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

The InChIKey is URXJDCUARBNLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N2OP/c1-4-45-51-42-25-15-27-44-49(42)52(45)48-39(23-14-26-43(48)54(44,53)32-16-6-5-7-17-32)47-37-21-10-8-19-35(37)46(36-20-9-11-22-38(36)47)31-28-29-34-33-18-12-13-24-40(33)50(2,3)41(34)30-31/h5-30H,4H2,1-3H3.

What are the key properties of 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide?

3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide has a molecular weight of 712.83 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8-oxide is sourced from PubChem (CID 122486993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).