(4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate

C44H40F3N5O14 — CID 71609429

About (4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate

(4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate (PubChem CID 71609429) has the molecular formula C44H40F3N5O14 and a molecular weight of 919.82 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate.

Molecular Properties

• Compound Name: (4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate
• PubChem CID: 71609429
• Molecular Formula: C44H40F3N5O14
• Molecular Weight: 919.82 g/mol
• Exact Mass: 919.25
• IUPAC Name: (4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate
• SMILES: CC[n+]1c(-c2ccccc2)c2cc(NC(=O)OCc3cc(OC)c(OC)cc3[N+](=O)[O-])ccc2c2ccc(NC(=O)OCc3cc(OC)c(OC)cc3[N+](=O)[O-])cc21.O=C([O-])CC(F)(F)F
• InChI: InChI=1S/C41H37N5O12.C3H3F3O2/c1-6-44-34-19-28(43-41(48)58-23-26-17-36(54-3)38(56-5)21-33(26)46(51)52)13-15-30(34)29-14-12-27(18-31(29)39(44)24-10-8-7-9-11-24)42-40(47)57-22-25-16-35(53-2)37(55-4)20-32(25)45(49)50;4-3(5,6)1-2(7)8/h7-21H,6,22-23H2,1-5H3,(H,42,47);1H2,(H,7,8)
• InChIKey: XOHHCKWJSHXPAG-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 243.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.82
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate?

The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate (CID 71609429) is (4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate.

What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate?

The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate is CC[n+]1c(-c2ccccc2)c2cc(NC(=O)OCc3cc(OC)c(OC)cc3[N+](=O)[O-])ccc2c2ccc(NC(=O)OCc3cc(OC)c(OC)cc3[N+](=O)[O-])cc21.O=C([O-])CC(F)(F)F.

What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate?

The InChIKey is XOHHCKWJSHXPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N5O12.C3H3F3O2/c1-6-44-34-19-28(43-41(48)58-23-26-17-36(54-3)38(56-5)21-33(26)46(51)52)13-15-30(34)29-14-12-27(18-31(29)39(44)24-10-8-7-9-11-24)42-40(47)57-22-25-16-35(53-2)37(55-4)20-32(25)45(49)50;4-3(5,6)1-2(7)8/h7-21H,6,22-23H2,1-5H3,(H,42,47);1H2,(H,7,8).

What are the key properties of (4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate?

(4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate has a molecular weight of 919.82 g/mol, XLogP of 8.00, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate is sourced from PubChem (CID 71609429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).