4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide

C36H23O3P — CID 118313694

IUPAC4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide
SMILESO=P12c3ccccc3Oc3c(-c4ccccc4)cc(-c4ccccc4)c(c31)Oc1ccc(-c3ccccc3)cc12
InChIInChI=1S/C36H23O3P/c37-40-32-19-11-10-18-30(32)38-34-28(25-14-6-2-7-15-25)23-29(26-16-8-3-9-17-26)35(36(34)40)39-31-21-20-27(22-33(31)40)24-12-4-1-5-13-24/h1-23H
InChIKeyPAADLZSZJOMRIP-UHFFFAOYSA-N
MW534.55 g/mol
LogP8.54
Rot. Bonds3

About 4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide

4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide (PubChem CID 118313694) has the molecular formula C36H23O3P and a molecular weight of 534.55 g/mol. Its IUPAC name is 4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide.

Molecular Properties

Compound Name4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide
PubChem CID118313694
Molecular FormulaC36H23O3P
Molecular Weight534.55 g/mol
Exact Mass534.14
IUPAC Name4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide
SMILESO=P12c3ccccc3Oc3c(-c4ccccc4)cc(-c4ccccc4)c(c31)Oc1ccc(-c3ccccc3)cc12
InChIInChI=1S/C36H23O3P/c37-40-32-19-11-10-18-30(32)38-34-28(25-14-6-2-7-15-25)23-29(26-16-8-3-9-17-26)35(36(34)40)39-31-21-20-27(22-33(31)40)24-12-4-1-5-13-24/h1-23H
InChIKeyPAADLZSZJOMRIP-UHFFFAOYSA-N
XLogP8.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide?
The IUPAC name of 4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide (CID 118313694) is 4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide.
What is the SMILES notation for 4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide?
The canonical SMILES for 4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide is O=P12c3ccccc3Oc3c(-c4ccccc4)cc(-c4ccccc4)c(c31)Oc1ccc(-c3ccccc3)cc12.
What is the InChIKey of 4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide?
The InChIKey is PAADLZSZJOMRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23O3P/c37-40-32-19-11-10-18-30(32)38-34-28(25-14-6-2-7-15-25)23-29(26-16-8-3-9-17-26)35(36(34)40)39-31-21-20-27(22-33(31)40)24-12-4-1-5-13-24/h1-23H.
What are the key properties of 4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide?
4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide has a molecular weight of 534.55 g/mol, XLogP of 8.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10,12-triphenyl-8,14-dioxa-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene 1-oxide is sourced from PubChem (CID 118313694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).