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

C30H26N4O3S — CID 170410067

IUPAC6-(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NCC(c1ccc3ccccc3c1)O2
InChIInChI=1S/C30H26N4O3S/c1-19-7-5-8-20(2)29(19)26-17-28-33-30(32-26)34-38(35,36)25-12-6-11-24(16-25)31-18-27(37-28)23-14-13-21-9-3-4-10-22(21)15-23/h3-17,27,31H,18H2,1-2H3,(H,32,33,34)
InChIKeyINWJGKBQMPHVQI-UHFFFAOYSA-N
MW522.63 g/mol
LogP6.26
Rot. Bonds2

About 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

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 (PubChem CID 170410067) has the molecular formula C30H26N4O3S and a molecular weight of 522.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID170410067
Molecular FormulaC30H26N4O3S
Molecular Weight522.63 g/mol
Exact Mass522.17
IUPAC Name6-(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NCC(c1ccc3ccccc3c1)O2
InChIInChI=1S/C30H26N4O3S/c1-19-7-5-8-20(2)29(19)26-17-28-33-30(32-26)34-38(35,36)25-12-6-11-24(16-25)31-18-27(37-28)23-14-13-21-9-3-4-10-22(21)15-23/h3-17,27,31H,18H2,1-2H3,(H,32,33,34)
InChIKeyINWJGKBQMPHVQI-UHFFFAOYSA-N
XLogP6.26
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)NCC(c1ccc3ccccc3c1)O2.
What is the InChIKey of 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?
The InChIKey is INWJGKBQMPHVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3S/c1-19-7-5-8-20(2)29(19)26-17-28-33-30(32-26)34-38(35,36)25-12-6-11-24(16-25)31-18-27(37-28)23-14-13-21-9-3-4-10-22(21)15-23/h3-17,27,31H,18H2,1-2H3,(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 522.63 g/mol, XLogP of 6.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170410067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).