7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile

C51H36N3OP — CID 122486740

About 7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile

7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 122486740) has the molecular formula C51H36N3OP and a molecular weight of 737.84 g/mol. Its IUPAC name is 7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile
• PubChem CID: 122486740
• Molecular Formula: C51H36N3OP
• Molecular Weight: 737.84 g/mol
• Exact Mass: 737.26
• IUPAC Name: 7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile
• SMILES: CCc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4cc(C#N)ccc4-5)c4ccccc24)cc1P3(=O)c1ccccc1
• InChI: InChI=1S/C51H36N3OP/c1-4-47-53-43-19-12-20-45-50(43)54(47)44-26-23-33(29-46(44)56(45,55)34-13-6-5-7-14-34)49-39-17-10-8-15-37(39)48(38-16-9-11-18-40(38)49)32-22-25-36-35-24-21-31(30-52)27-41(35)51(2,3)42(36)28-32/h5-29H,4H2,1-3H3
• InChIKey: PQVPUBZLAICIQJ-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 58.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.84
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile?

The IUPAC name of 7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile (CID 122486740) is 7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile.

What is the SMILES notation for 7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile?

The canonical SMILES for 7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile is CCc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4cc(C#N)ccc4-5)c4ccccc24)cc1P3(=O)c1ccccc1.

What is the InChIKey of 7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile?

The InChIKey is PQVPUBZLAICIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N3OP/c1-4-47-53-43-19-12-20-45-50(43)54(47)44-26-23-33(29-46(44)56(45,55)34-13-6-5-7-14-34)49-39-17-10-8-15-37(39)48(38-16-9-11-18-40(38)49)32-22-25-36-35-24-21-31(30-52)27-41(35)51(2,3)42(36)28-32/h5-29H,4H2,1-3H3.

What are the key properties of 7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile?

7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 737.84 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[10-(15-ethyl-8-oxo-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 122486740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).