10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

C36H21O6P — CID 146294464

IUPAC10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
SMILESO=P1(O)Oc2c(-c3ccc4occc4c3)cc3ccccc3c2-c2c(c(-c3ccc4occc4c3)cc3ccccc23)O1
InChIInChI=1S/C36H21O6P/c37-43(38)41-35-29(23-9-11-31-25(17-23)13-15-39-31)19-21-5-1-3-7-27(21)33(35)34-28-8-4-2-6-22(28)20-30(36(34)42-43)24-10-12-32-26(18-24)14-16-40-32/h1-20H,(H,37,38)
InChIKeyIMSPHQLADKTFJC-UHFFFAOYSA-N
MW580.53 g/mol
LogP10.36
Rot. Bonds2

About 10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (PubChem CID 146294464) has the molecular formula C36H21O6P and a molecular weight of 580.53 g/mol. Its IUPAC name is 10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.

Molecular Properties

Compound Name10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
PubChem CID146294464
Molecular FormulaC36H21O6P
Molecular Weight580.53 g/mol
Exact Mass580.11
IUPAC Name10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
SMILESO=P1(O)Oc2c(-c3ccc4occc4c3)cc3ccccc3c2-c2c(c(-c3ccc4occc4c3)cc3ccccc23)O1
InChIInChI=1S/C36H21O6P/c37-43(38)41-35-29(23-9-11-31-25(17-23)13-15-39-31)19-21-5-1-3-7-27(21)33(35)34-28-8-4-2-6-22(28)20-30(36(34)42-43)24-10-12-32-26(18-24)14-16-40-32/h1-20H,(H,37,38)
InChIKeyIMSPHQLADKTFJC-UHFFFAOYSA-N
XLogP10.36
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
The IUPAC name of 10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (CID 146294464) is 10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.
What is the SMILES notation for 10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
The canonical SMILES for 10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is O=P1(O)Oc2c(-c3ccc4occc4c3)cc3ccccc3c2-c2c(c(-c3ccc4occc4c3)cc3ccccc23)O1.
What is the InChIKey of 10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
The InChIKey is IMSPHQLADKTFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21O6P/c37-43(38)41-35-29(23-9-11-31-25(17-23)13-15-39-31)19-21-5-1-3-7-27(21)33(35)34-28-8-4-2-6-22(28)20-30(36(34)42-43)24-10-12-32-26(18-24)14-16-40-32/h1-20H,(H,37,38).
What are the key properties of 10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide has a molecular weight of 580.53 g/mol, XLogP of 10.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis(1-benzofuran-5-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is sourced from PubChem (CID 146294464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).