bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate

About bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate

bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate (PubChem CID 155150993) has the molecular formula C54H78F2N2O8 and a molecular weight of 921.22 g/mol. Its IUPAC name is bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate.

Molecular Properties

Compound Name	bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate
PubChem CID	155150993
Molecular Formula	C54H78F2N2O8
Molecular Weight	921.22 g/mol
Exact Mass	920.57
IUPAC Name	bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate
SMILES	CC(C)(C)OC(=O)NC1C2CCCCCC1(C)c1cc(OC(=O)CCCCCCCCCCC(=O)Oc3cc(F)c4c(c3)C3(C)CCCCCC(C4)C3NC(=O)OC(C)(C)C)cc(F)c1C2
InChI	InChI=1S/C54H78F2N2O8/c1-51(2,3)65-49(61)57-47-35-23-17-15-21-27-53(47,7)41-31-37(33-43(55)39(41)29-35)63-45(59)25-19-13-11-9-10-12-14-20-26-46(60)64-38-32-42-40(44(56)34-38)30-36-24-18-16-22-28-54(42,8)48(36)58-50(62)66-52(4,5)6/h31-36,47-48H,9-30H2,1-8H3,(H,57,61)(H,58,62)
InChIKey	CAQZJLYACOXSHR-UHFFFAOYSA-N
XLogP	12.95
TPSA	129.26 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.22
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate?

The IUPAC name of bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate (CID 155150993) is bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate.

What is the SMILES notation for bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate?

The canonical SMILES for bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate is CC(C)(C)OC(=O)NC1C2CCCCCC1(C)c1cc(OC(=O)CCCCCCCCCCC(=O)Oc3cc(F)c4c(c3)C3(C)CCCCCC(C4)C3NC(=O)OC(C)(C)C)cc(F)c1C2.

What is the InChIKey of bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate?

The InChIKey is CAQZJLYACOXSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78F2N2O8/c1-51(2,3)65-49(61)57-47-35-23-17-15-21-27-53(47,7)41-31-37(33-43(55)39(41)29-35)63-45(59)25-19-13-11-9-10-12-14-20-26-46(60)64-38-32-42-40(44(56)34-38)30-36-24-18-16-22-28-54(42,8)48(36)58-50(62)66-52(4,5)6/h31-36,47-48H,9-30H2,1-8H3,(H,57,61)(H,58,62).

What are the key properties of bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate?

bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate has a molecular weight of 921.22 g/mol, XLogP of 12.95, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis[6-fluoro-1-methyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] dodecanedioate is sourced from PubChem (CID 155150993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).