10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene

C25H25F6N5O4 — CID 163377311

IUPAC10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene
SMILESCC1(C)CCCC(OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2[N+](=O)[O-])NCC1
InChIInChI=1S/C25H25F6N5O4/c1-22(2)9-6-10-23(25(29,30)31,39-14-15-7-4-3-5-8-15)21-35-34-20(40-21)18-17(36(37)38)13-16(24(26,27)28)19(33-18)32-12-11-22/h3-5,7-8,13H,6,9-12,14H2,1-2H3,(H,32,33)
InChIKeyRKDWWPWDDKYOIK-UHFFFAOYSA-N
MW573.49 g/mol
LogP7.05
Rot. Bonds4

About 10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene

10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene (PubChem CID 163377311) has the molecular formula C25H25F6N5O4 and a molecular weight of 573.49 g/mol. Its IUPAC name is 10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene.

Molecular Properties

Compound Name10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene
PubChem CID163377311
Molecular FormulaC25H25F6N5O4
Molecular Weight573.49 g/mol
Exact Mass573.18
IUPAC Name10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene
SMILESCC1(C)CCCC(OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2[N+](=O)[O-])NCC1
InChIInChI=1S/C25H25F6N5O4/c1-22(2)9-6-10-23(25(29,30)31,39-14-15-7-4-3-5-8-15)21-35-34-20(40-21)18-17(36(37)38)13-16(24(26,27)28)19(33-18)32-12-11-22/h3-5,7-8,13H,6,9-12,14H2,1-2H3,(H,32,33)
InChIKeyRKDWWPWDDKYOIK-UHFFFAOYSA-N
XLogP7.05
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.49
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene?
The IUPAC name of 10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene (CID 163377311) is 10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene.
What is the SMILES notation for 10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene?
The canonical SMILES for 10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene is CC1(C)CCCC(OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2[N+](=O)[O-])NCC1.
What is the InChIKey of 10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene?
The InChIKey is RKDWWPWDDKYOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N5O4/c1-22(2)9-6-10-23(25(29,30)31,39-14-15-7-4-3-5-8-15)21-35-34-20(40-21)18-17(36(37)38)13-16(24(26,27)28)19(33-18)32-12-11-22/h3-5,7-8,13H,6,9-12,14H2,1-2H3,(H,32,33).
What are the key properties of 10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene?
10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene has a molecular weight of 573.49 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-17-nitro-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene is sourced from PubChem (CID 163377311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).