[6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid)

C30H30F6N6O6 — CID 87191028

About [6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid)

[6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87191028) has the molecular formula C30H30F6N6O6 and a molecular weight of 684.59 g/mol. Its IUPAC name is [6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87191028
• Molecular Formula: C30H30F6N6O6
• Molecular Weight: 684.59 g/mol
• Exact Mass: 684.21
• IUPAC Name: [6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)CCC1(c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)C=CC=CC1OC(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H28N6O2.2C2HF3O2/c1-25(2,3)11-12-26(10-5-4-8-19(26)34-24(27)33)23-31-20-16-9-14-28-15-18(16)30-22-17(21(20)32-23)7-6-13-29-22;2*3-2(4,5)1(6)7/h4-10,13-15,19H,11-12H2,1-3H3,(H2,27,33)(H,29,30)(H,31,32);2*(H,6,7)
• InChIKey: LWPFYQPFONODSD-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 193.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.59
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid) (CID 87191028) is [6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)CCC1(c2nc3c([nH]2)-c2ccncc2Nc2ncccc2-3)C=CC=CC1OC(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LWPFYQPFONODSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2.2C2HF3O2/c1-25(2,3)11-12-26(10-5-4-8-19(26)34-24(27)33)23-31-20-16-9-14-28-15-18(16)30-22-17(21(20)32-23)7-6-13-29-22;2*3-2(4,5)1(6)7/h4-10,13-15,19H,11-12H2,1-3H3,(H2,27,33)(H,29,30)(H,31,32);2*(H,6,7).

What are the key properties of [6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid)?

[6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 684.59 g/mol, XLogP of 6.51, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3,3-dimethylbutyl)-6-(3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaen-4-yl)cyclohexa-2,4-dien-1-yl] carbamate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87191028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).