15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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

C45H27N2OPS — CID 122486842

About 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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

15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 122486842) has the molecular formula C45H27N2OPS and a molecular weight of 674.77 g/mol. Its IUPAC name is 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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: 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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: 122486842
• Molecular Formula: C45H27N2OPS
• Molecular Weight: 674.77 g/mol
• Exact Mass: 674.16
• IUPAC Name: 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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: O=P1(c2ccccc2)c2ccccc2-n2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)nc3cccc1c32
• InChI: InChI=1S/C45H27N2OPS/c48-49(29-13-2-1-3-14-29)38-22-10-9-21-37(38)47-44-36(20-12-23-39(44)49)46-45(47)43-34-18-6-4-16-32(34)42(33-17-5-7-19-35(33)43)28-25-26-31-30-15-8-11-24-40(30)50-41(31)27-28/h1-27H
• InChIKey: FZPFEMTUHQUVTR-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 34.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.77
LogP ≤ 5	10.99
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 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 122486842) is 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 O=P1(c2ccccc2)c2ccccc2-n2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)nc3cccc1c32.

What is the InChIKey of 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 FZPFEMTUHQUVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N2OPS/c48-49(29-13-2-1-3-14-29)38-22-10-9-21-37(38)47-44-36(20-12-23-39(44)49)46-45(47)43-34-18-6-4-16-32(34)42(33-17-5-7-19-35(33)43)28-25-26-31-30-15-8-11-24-40(30)50-41(31)27-28/h1-27H.

What are the key properties of 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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?

15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 674.77 g/mol, XLogP of 10.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(10-dibenzothiophen-3-ylanthracen-9-yl)-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 122486842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).