tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate

C28H30F6N4O4S — CID 162726751

About tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate

tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate (PubChem CID 162726751) has the molecular formula C28H30F6N4O4S and a molecular weight of 632.63 g/mol. Its IUPAC name is tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate
• PubChem CID: 162726751
• Molecular Formula: C28H30F6N4O4S
• Molecular Weight: 632.63 g/mol
• Exact Mass: 632.19
• IUPAC Name: tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate
• SMILES: C=C/C=C(\C=C)COC1(C(F)(F)F)CC/C=C\CCSc2nc(c(NC(=O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc1o2
• InChI: InChI=1S/C28H30F6N4O4S/c1-6-12-17(7-2)16-40-26(28(32,33)34)13-10-8-9-11-14-43-22-18(27(29,30)31)15-19(35-24(39)42-25(3,4)5)20(36-22)21-37-38-23(26)41-21/h6-9,12,15H,1-2,10-11,13-14,16H2,3-5H3,(H,35,39)/b9-8-,17-12+
• InChIKey: HOEOIYVVOQYQDN-PQUFBVFYSA-N
• XLogP: 8.40
• TPSA: 99.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.63
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate?

The IUPAC name of tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate (CID 162726751) is tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate?

The canonical SMILES for tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate is C=C/C=C(\C=C)COC1(C(F)(F)F)CC/C=C\CCSc2nc(c(NC(=O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc1o2.

What is the InChIKey of tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate?

The InChIKey is HOEOIYVVOQYQDN-PQUFBVFYSA-N. The full InChI is InChI=1S/C28H30F6N4O4S/c1-6-12-17(7-2)16-40-26(28(32,33)34)13-10-8-9-11-14-43-22-18(27(29,30)31)15-19(35-24(39)42-25(3,4)5)20(36-22)21-37-38-23(26)41-21/h6-9,12,15H,1-2,10-11,13-14,16H2,3-5H3,(H,35,39)/b9-8-,17-12+.

What are the key properties of tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate?

tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate has a molecular weight of 632.63 g/mol, XLogP of 8.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate is sourced from PubChem (CID 162726751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).