12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide

C112H79N10O3P3 — CID 158183194

About 12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide

12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide (PubChem CID 158183194) has the molecular formula C112H79N10O3P3 and a molecular weight of 1705.85 g/mol. Its IUPAC name is 12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide.

Molecular Properties

• Compound Name: 12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide
• PubChem CID: 158183194
• Molecular Formula: C112H79N10O3P3
• Molecular Weight: 1705.85 g/mol
• Exact Mass: 1704.55
• IUPAC Name: 12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide
• SMILES: CCc1nc2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc3c2n1-c1ccccc1P3(=O)c1ccccc1.Cc1nc2c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc3c2n1-c1ccccc1P3(=O)c1ccccc1.Cc1nc2c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc3c2n1-c1ccccc1P3(=O)c1ccccc1
• InChI: InChI=1S/C39H28N3OP.C38H27N2OP.C35H24N5OP/c1-2-37-40-38-29(26-20-22-27(23-21-26)41-32-16-8-6-14-30(32)31-15-7-9-17-33(31)41)24-25-36-39(38)42(37)34-18-10-11-19-35(34)44(36,43)28-12-4-3-5-13-28;1-26-39-37-33(31-24-29(27-13-5-2-6-14-27)23-30(25-31)28-15-7-3-8-16-28)21-22-36-38(37)40(26)34-19-11-12-20-35(34)42(36,41)32-17-9-4-10-18-32;1-23-36-31-27(35-38-33(24-13-5-2-6-14-24)37-34(39-35)25-15-7-3-8-16-25)21-22-30-32(31)40(23)28-19-11-12-20-29(28)42(30,41)26-17-9-4-10-18-26/h3-25H,2H2,1H3;2-25H,1H3;2-22H,1H3
• InChIKey: FYVOKGXVJUOTFB-UHFFFAOYSA-N
• XLogP: 23.07
• TPSA: 148.27 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1705.85
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide?

The IUPAC name of 12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide (CID 158183194) is 12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide.

What is the SMILES notation for 12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide?

The canonical SMILES for 12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide is CCc1nc2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc3c2n1-c1ccccc1P3(=O)c1ccccc1.Cc1nc2c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)ccc3c2n1-c1ccccc1P3(=O)c1ccccc1.Cc1nc2c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc3c2n1-c1ccccc1P3(=O)c1ccccc1.

What is the InChIKey of 12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide?

The InChIKey is FYVOKGXVJUOTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N3OP.C38H27N2OP.C35H24N5OP/c1-2-37-40-38-29(26-20-22-27(23-21-26)41-32-16-8-6-14-30(32)31-15-7-9-17-33(31)41)24-25-36-39(38)42(37)34-18-10-11-19-35(34)44(36,43)28-12-4-3-5-13-28;1-26-39-37-33(31-24-29(27-13-5-2-6-14-27)23-30(25-31)28-15-7-3-8-16-28)21-22-36-38(37)40(26)34-19-11-12-20-35(34)42(36,41)32-17-9-4-10-18-32;1-23-36-31-27(35-38-33(24-13-5-2-6-14-24)37-34(39-35)25-15-7-3-8-16-25)21-22-30-32(31)40(23)28-19-11-12-20-29(28)42(30,41)26-17-9-4-10-18-26/h3-25H,2H2,1H3;2-25H,1H3;2-22H,1H3.

What are the key properties of 12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide?

12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide has a molecular weight of 1705.85 g/mol, XLogP of 23.07, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-carbazol-9-ylphenyl)-15-ethyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(3,5-diphenylphenyl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene 8-oxide is sourced from PubChem (CID 158183194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).