8-phenyl-3-[3-(10-phenylanthracen-9-yl)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

C45H29N2OP — CID 139355943

About 8-phenyl-3-[3-(10-phenylanthracen-9-yl)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

8-phenyl-3-[3-(10-phenylanthracen-9-yl)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 139355943) has the molecular formula C45H29N2OP and a molecular weight of 644.71 g/mol. Its IUPAC name is 8-phenyl-3-[3-(10-phenylanthracen-9-yl)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: 8-phenyl-3-[3-(10-phenylanthracen-9-yl)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: 139355943
• Molecular Formula: C45H29N2OP
• Molecular Weight: 644.71 g/mol
• Exact Mass: 644.20
• IUPAC Name: 8-phenyl-3-[3-(10-phenylanthracen-9-yl)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)c2cccc(-c3cccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)c2-n2cnc3cccc1c32
• InChI: InChI=1S/C45H29N2OP/c48-49(33-18-5-2-6-19-33)40-26-12-24-34(44(40)47-29-46-39-25-13-27-41(49)45(39)47)31-16-11-17-32(28-31)43-37-22-9-7-20-35(37)42(30-14-3-1-4-15-30)36-21-8-10-23-38(36)43/h1-29H
• InChIKey: ALNKPPPNOTZBJN-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.71
LogP ≤ 5	10.29
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 8-phenyl-3-[3-(10-phenylanthracen-9-yl)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 8-phenyl-3-[3-(10-phenylanthracen-9-yl)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 139355943) is 8-phenyl-3-[3-(10-phenylanthracen-9-yl)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 8-phenyl-3-[3-(10-phenylanthracen-9-yl)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 8-phenyl-3-[3-(10-phenylanthracen-9-yl)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)c2cccc(-c3cccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)c2-n2cnc3cccc1c32.

What is the InChIKey of 8-phenyl-3-[3-(10-phenylanthracen-9-yl)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 ALNKPPPNOTZBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N2OP/c48-49(33-18-5-2-6-19-33)40-26-12-24-34(44(40)47-29-46-39-25-13-27-41(49)45(39)47)31-16-11-17-32(28-31)43-37-22-9-7-20-35(37)42(30-14-3-1-4-15-30)36-21-8-10-23-38(36)43/h1-29H.

What are the key properties of 8-phenyl-3-[3-(10-phenylanthracen-9-yl)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?

8-phenyl-3-[3-(10-phenylanthracen-9-yl)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 644.71 g/mol, XLogP of 10.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-phenyl-3-[3-(10-phenylanthracen-9-yl)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 139355943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).