13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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

C34H17F6N2O8P — CID 102435257

IUPAC13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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=[N+]([O-])c1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc4ccccc4c2-3)cc1C(F)(F)F
InChIInChI=1S/C34H17F6N2O8P/c35-33(36,37)25-15-19(9-11-27(25)41(43)44)23-13-17-5-1-3-7-21(17)29-30-22-8-4-2-6-18(22)14-24(32(30)50-51(47,48)49-31(23)29)20-10-12-28(42(45)46)26(16-20)34(38,39)40/h1-16H,(H,47,48)
InChIKeyDGJOFAXRAQYLFI-UHFFFAOYSA-N
MW726.48 g/mol
LogP10.72
Rot. Bonds4

About 13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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

13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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 102435257) has the molecular formula C34H17F6N2O8P and a molecular weight of 726.48 g/mol. Its IUPAC name is 13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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 Name13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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 CID102435257
Molecular FormulaC34H17F6N2O8P
Molecular Weight726.48 g/mol
Exact Mass726.06
IUPAC Name13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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=[N+]([O-])c1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc4ccccc4c2-3)cc1C(F)(F)F
InChIInChI=1S/C34H17F6N2O8P/c35-33(36,37)25-15-19(9-11-27(25)41(43)44)23-13-17-5-1-3-7-21(17)29-30-22-8-4-2-6-18(22)14-24(32(30)50-51(47,48)49-31(23)29)20-10-12-28(42(45)46)26(16-20)34(38,39)40/h1-16H,(H,47,48)
InChIKeyDGJOFAXRAQYLFI-UHFFFAOYSA-N
XLogP10.72
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.48
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-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 46176937
10,16-bis[2,4-bis(trifluoromethyl)phenyl]-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 50901900
13-hydroxy-10,16-bis(4-phenylnaphthalen-2-yl)-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 135081905
4-(3,5-dichlorophenyl)-1-nitro-2-(trifluoromethyl)benzene
CID 134623765
13-hydroxy-10,16-bis(2-methoxyphenyl)-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 102147274
N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-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-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide
CID 162394444
tert-butyl-[16-[tert-butyl(diphenyl)silyl]-13-hydroxy-13-oxo-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-decaen-10-yl]-diphenylsilane
CID 72736063
17-hydroxy-3,31-diphenyl-16,18-dioxa-17λ5-phosphaheptacyclo[17.12.0.02,15.05,14.08,13.020,29.021,26]hentriaconta-1(31),2,4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene 17-oxide;13-hydroxy-3,23-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 162169936
(13-hydroxy-13-oxo-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-decaen-10-yl)-diphenylphosphane
CID 122371953
1,1-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-phenylindene
CID 135024724
2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene
CID 86735504
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211

Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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 13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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 102435257) is 13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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 13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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 13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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=[N+]([O-])c1ccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc4ccccc4c2-3)cc1C(F)(F)F.
What is the InChIKey of 13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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 DGJOFAXRAQYLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17F6N2O8P/c35-33(36,37)25-15-19(9-11-27(25)41(43)44)23-13-17-5-1-3-7-21(17)29-30-22-8-4-2-6-18(22)14-24(32(30)50-51(47,48)49-31(23)29)20-10-12-28(42(45)46)26(16-20)34(38,39)40/h1-16H,(H,47,48).
What are the key properties of 13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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?
13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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 726.48 g/mol, XLogP of 10.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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 102435257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).