10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide

C32H25N4O12P — CID 23110737

IUPAC10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide
SMILESO=[N+]([O-])c1cc(-c2cc3c(c4c2OP(=O)(O)Oc2c(-c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)cc5c(c2-4)CCCC5)CCCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C32H25N4O12P/c37-33(38)21-9-19(10-22(15-21)34(39)40)27-13-17-5-1-3-7-25(17)29-30-26-8-4-2-6-18(26)14-28(32(30)48-49(45,46)47-31(27)29)20-11-23(35(41)42)16-24(12-20)36(43)44/h9-16H,1-8H2,(H,45,46)
InChIKeyNTKZYRJEGHTGDH-UHFFFAOYSA-N
MW688.54 g/mol
LogP7.95
Rot. Bonds6

About 10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide

10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide (PubChem CID 23110737) has the molecular formula C32H25N4O12P and a molecular weight of 688.54 g/mol. Its IUPAC name is 10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide.

Molecular Properties

Compound Name10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide
PubChem CID23110737
Molecular FormulaC32H25N4O12P
Molecular Weight688.54 g/mol
Exact Mass688.12
IUPAC Name10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide
SMILESO=[N+]([O-])c1cc(-c2cc3c(c4c2OP(=O)(O)Oc2c(-c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)cc5c(c2-4)CCCC5)CCCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C32H25N4O12P/c37-33(38)21-9-19(10-22(15-21)34(39)40)27-13-17-5-1-3-7-25(17)29-30-26-8-4-2-6-18(26)14-28(32(30)48-49(45,46)47-31(27)29)20-11-23(35(41)42)16-24(12-20)36(43)44/h9-16H,1-8H2,(H,45,46)
InChIKeyNTKZYRJEGHTGDH-UHFFFAOYSA-N
XLogP7.95
TPSA228.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.54
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide?
The IUPAC name of 10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide (CID 23110737) is 10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide.
What is the SMILES notation for 10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide?
The canonical SMILES for 10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide is O=[N+]([O-])c1cc(-c2cc3c(c4c2OP(=O)(O)Oc2c(-c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)cc5c(c2-4)CCCC5)CCCC3)cc([N+](=O)[O-])c1.
What is the InChIKey of 10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide?
The InChIKey is NTKZYRJEGHTGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N4O12P/c37-33(38)21-9-19(10-22(15-21)34(39)40)27-13-17-5-1-3-7-25(17)29-30-26-8-4-2-6-18(26)14-28(32(30)48-49(45,46)47-31(27)29)20-11-23(35(41)42)16-24(12-20)36(43)44/h9-16H,1-8H2,(H,45,46).
What are the key properties of 10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide?
10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide has a molecular weight of 688.54 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis(3,5-dinitrophenyl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide is sourced from PubChem (CID 23110737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).