10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide

C44H31O3P — CID 118219928

IUPAC10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide
SMILESCc1ccccc1-c1cc(-c2ccccc2C)c2c3c1Oc1c(-c4ccccc4)cccc1P3(=O)c1cccc(-c3ccccc3)c1O2
InChIInChI=1S/C44H31O3P/c1-28-15-9-11-21-32(28)36-27-37(33-22-12-10-16-29(33)2)43-44-42(36)46-40-34(30-17-5-3-6-18-30)23-13-25-38(40)48(44,45)39-26-14-24-35(41(39)47-43)31-19-7-4-8-20-31/h3-27H,1-2H3
InChIKeyJVPIKGTUWYFUBZ-UHFFFAOYSA-N
MW638.70 g/mol
LogP10.82
Rot. Bonds4

About 10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide

10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide (PubChem CID 118219928) has the molecular formula C44H31O3P and a molecular weight of 638.70 g/mol. Its IUPAC name is 10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide.

Molecular Properties

Compound Name10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide
PubChem CID118219928
Molecular FormulaC44H31O3P
Molecular Weight638.70 g/mol
Exact Mass638.20
IUPAC Name10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide
SMILESCc1ccccc1-c1cc(-c2ccccc2C)c2c3c1Oc1c(-c4ccccc4)cccc1P3(=O)c1cccc(-c3ccccc3)c1O2
InChIInChI=1S/C44H31O3P/c1-28-15-9-11-21-32(28)36-27-37(33-22-12-10-16-29(33)2)43-44-42(36)46-40-34(30-17-5-3-6-18-30)23-13-25-38(40)48(44,45)39-26-14-24-35(41(39)47-43)31-19-7-4-8-20-31/h3-27H,1-2H3
InChIKeyJVPIKGTUWYFUBZ-UHFFFAOYSA-N
XLogP10.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide?
The IUPAC name of 10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide (CID 118219928) is 10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide.
What is the SMILES notation for 10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide?
The canonical SMILES for 10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide is Cc1ccccc1-c1cc(-c2ccccc2C)c2c3c1Oc1c(-c4ccccc4)cccc1P3(=O)c1cccc(-c3ccccc3)c1O2.
What is the InChIKey of 10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide?
The InChIKey is JVPIKGTUWYFUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31O3P/c1-28-15-9-11-21-32(28)36-27-37(33-22-12-10-16-29(33)2)43-44-42(36)46-40-34(30-17-5-3-6-18-30)23-13-25-38(40)48(44,45)39-26-14-24-35(41(39)47-43)31-19-7-4-8-20-31/h3-27H,1-2H3.
What are the key properties of 10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide?
10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide has a molecular weight of 638.70 g/mol, XLogP of 10.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-bis(2-methylphenyl)-6,16-diphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene 1-oxide is sourced from PubChem (CID 118219928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).