6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

C28H29N4O4PS — CID 170405301

IUPAC6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NCC(c1ccc(P(C)(C)=O)cc1)O2
InChIInChI=1S/C28H29N4O4PS/c1-18-7-5-8-19(2)27(18)24-16-26-31-28(30-24)32-38(34,35)23-10-6-9-21(15-23)29-17-25(36-26)20-11-13-22(14-12-20)37(3,4)33/h5-16,25,29H,17H2,1-4H3,(H,30,31,32)
InChIKeyVRAANOHHXIPLLJ-UHFFFAOYSA-N
MW548.61 g/mol
LogP5.35
Rot. Bonds3

About 6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide

6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (PubChem CID 170405301) has the molecular formula C28H29N4O4PS and a molecular weight of 548.61 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.

Molecular Properties

Compound Name6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
PubChem CID170405301
Molecular FormulaC28H29N4O4PS
Molecular Weight548.61 g/mol
Exact Mass548.16
IUPAC Name6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NCC(c1ccc(P(C)(C)=O)cc1)O2
InChIInChI=1S/C28H29N4O4PS/c1-18-7-5-8-19(2)27(18)24-16-26-31-28(30-24)32-38(34,35)23-10-6-9-21(15-23)29-17-25(36-26)20-11-13-22(14-12-20)37(3,4)33/h5-16,25,29H,17H2,1-4H3,(H,30,31,32)
InChIKeyVRAANOHHXIPLLJ-UHFFFAOYSA-N
XLogP5.35
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide with MolForge

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Related Compounds

6-(2,6-dimethylphenyl)-10-naphthalen-2-yl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170410067
10-(4-bromophenyl)-6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
CID 166998425
(10S,11S)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-methyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409880
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-phenyl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171465288
6-(2,6-dimethylphenyl)-12-methyl-2,2-dioxo-10-(4-pyridin-4-ylphenyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163244883
(10S)-6-(2,6-dimethylphenyl)-10-methyl-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163243493
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170413165
(10R,11R)-10-(4-tert-butylphenyl)-11-(cyclohexylmethyl)-6-(2,6-dimethylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409467
(10S,11R)-10-(4-tert-butylphenyl)-6-(2,6-dimethylphenyl)-11-propyl-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409862
(3S,7R)-19-(2,6-dimethylphenyl)-5-ethyl-15,15-dioxo-2-oxa-15λ6-thia-5,9,16,18,21-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),10(22),11,13,17,19-hexaen-8-one
CID 170541253
(11S)-6-(2,6-dimethylphenyl)-11-(2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170409236
18-chloro-5-(2,6-dimethylphenyl)-2-oxa-9λ6-thia-6,8,15,23-tetrazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3(23),4,6,10,12,14(22),17,19-nonaene 9,9-dioxide
CID 170541276

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
The IUPAC name of 6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide (CID 170405301) is 6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide.
What is the SMILES notation for 6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
The canonical SMILES for 6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NCC(c1ccc(P(C)(C)=O)cc1)O2.
What is the InChIKey of 6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
The InChIKey is VRAANOHHXIPLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N4O4PS/c1-18-7-5-8-19(2)27(18)24-16-26-31-28(30-24)32-38(34,35)23-10-6-9-21(15-23)29-17-25(36-26)20-11-13-22(14-12-20)37(3,4)33/h5-16,25,29H,17H2,1-4H3,(H,30,31,32).
What are the key properties of 6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide?
6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide has a molecular weight of 548.61 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)-10-(4-dimethylphosphorylphenyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide is sourced from PubChem (CID 170405301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).