acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene

C58H78F2N8O6 — CID 145387912

About acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene

acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene (PubChem CID 145387912) has the molecular formula C58H78F2N8O6 and a molecular weight of 1021.31 g/mol. Its IUPAC name is acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene.

Molecular Properties

• Compound Name: acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene
• PubChem CID: 145387912
• Molecular Formula: C58H78F2N8O6
• Molecular Weight: 1021.31 g/mol
• Exact Mass: 1020.60
• IUPAC Name: acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene
• SMILES: C#C.C=C.C=CC.CCC.CCC.CCC1(c2nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc(CN(CC7(C)CC7)C(=O)CNC(=O)OC)[nH]6)ccc4-5)cc3[nH]2)C2CCC(C2)N1C(=O)CNC(=O)OC.[H][H]
• InChI: InChI=1S/C45H48F2N8O6.2C3H8.C3H6.C2H4.C2H2.H2/c1-5-44(28-9-10-29(19-28)55(44)39(57)22-50-42(59)61-4)40-52-34-13-8-26(18-35(34)53-40)25-6-11-30-31-12-7-27(17-33(31)45(46,47)32(30)16-25)36-20-48-37(51-36)23-54(24-43(2)14-15-43)38(56)21-49-41(58)60-3;3*1-3-2;2*1-2;/h6-8,11-13,16-18,20,28-29H,5,9-10,14-15,19,21-24H2,1-4H3,(H,48,51)(H,49,58)(H,50,59)(H,52,53);2*3H2,1-2H3;3H,1H2,2H3;1-2H2;1-2H;1H
• InChIKey: RTCWUWANUXVDFH-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.31
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene?

The IUPAC name of acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene (CID 145387912) is acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene.

What is the SMILES notation for acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene?

The canonical SMILES for acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene is C#C.C=C.C=CC.CCC.CCC.CCC1(c2nc3ccc(-c4ccc5c(c4)C(F)(F)c4cc(-c6cnc(CN(CC7(C)CC7)C(=O)CNC(=O)OC)[nH]6)ccc4-5)cc3[nH]2)C2CCC(C2)N1C(=O)CNC(=O)OC.[H][H].

What is the InChIKey of acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene?

The InChIKey is RTCWUWANUXVDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N8O6.2C3H8.C3H6.C2H4.C2H2.H2/c1-5-44(28-9-10-29(19-28)55(44)39(57)22-50-42(59)61-4)40-52-34-13-8-26(18-35(34)53-40)25-6-11-30-31-12-7-27(17-33(31)45(46,47)32(30)16-25)36-20-48-37(51-36)23-54(24-43(2)14-15-43)38(56)21-49-41(58)60-3;3*1-3-2;2*1-2;/h6-8,11-13,16-18,20,28-29H,5,9-10,14-15,19,21-24H2,1-4H3,(H,48,51)(H,49,58)(H,50,59)(H,52,53);2*3H2,1-2H3;3H,1H2,2H3;1-2H2;1-2H;1H.

What are the key properties of acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene?

acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene has a molecular weight of 1021.31 g/mol, XLogP of 12.52, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;ethene;methyl N-[2-[3-[6-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-[(1-methylcyclopropyl)methyl]amino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-3-ethyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate;molecular hydrogen;propane;prop-1-ene is sourced from PubChem (CID 145387912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).