1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate

C86H71N13O14 — CID 160878449

IUPAC1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate
SMILESC=CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.CCN(CCOC(=O)C(C#N)(CCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)CCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.[C-]#[N+]CC(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C51H41N7O8.C19H19N5O4.C16H11NO2/c1-2-57(44-19-15-42(16-20-44)55-56-43-17-21-45(22-18-43)58(62)63)31-32-64-50(61)51(35-54,29-27-48(59)65-46-23-11-40(12-24-46)38-7-3-36(33-52)4-8-38)30-28-49(60)66-47-25-13-41(14-26-47)39-9-5-37(34-53)6-10-39;1-3-23(12-13-28-19(25)14-20-2)17-8-4-15(5-9-17)21-22-16-6-10-18(11-7-16)24(26)27;1-2-16(18)19-15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13/h3-26H,2,27-32H2,1H3;4-11H,3,12-14H2,1H3;2-10H,1H2/b56-55+;22-21+;
InChIKeySMSBPNOHOKHSMK-KTRDUOISSA-N
MW1510.59 g/mol
LogP18.35
Rot. Bonds31

About 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate

1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate (PubChem CID 160878449) has the molecular formula C86H71N13O14 and a molecular weight of 1510.59 g/mol. Its IUPAC name is 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate.

Molecular Properties

Compound Name1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate
PubChem CID160878449
Molecular FormulaC86H71N13O14
Molecular Weight1510.59 g/mol
Exact Mass1509.52
IUPAC Name1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate
SMILESC=CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.CCN(CCOC(=O)C(C#N)(CCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)CCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.[C-]#[N+]CC(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C51H41N7O8.C19H19N5O4.C16H11NO2/c1-2-57(44-19-15-42(16-20-44)55-56-43-17-21-45(22-18-43)58(62)63)31-32-64-50(61)51(35-54,29-27-48(59)65-46-23-11-40(12-24-46)38-7-3-36(33-52)4-8-38)30-28-49(60)66-47-25-13-41(14-26-47)39-9-5-37(34-53)6-10-39;1-3-23(12-13-28-19(25)14-20-2)17-8-4-15(5-9-17)21-22-16-6-10-18(11-7-16)24(26)27;1-2-16(18)19-15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13/h3-26H,2,27-32H2,1H3;4-11H,3,12-14H2,1H3;2-10H,1H2/b56-55+;22-21+;
InChIKeySMSBPNOHOKHSMK-KTRDUOISSA-N
XLogP18.35
TPSA373.22 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001510.59
LogP ≤ 518.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate?
The IUPAC name of 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate (CID 160878449) is 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate.
What is the SMILES notation for 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate?
The canonical SMILES for 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate is C=CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.CCN(CCOC(=O)C(C#N)(CCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)CCC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.[C-]#[N+]CC(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate?
The InChIKey is SMSBPNOHOKHSMK-KTRDUOISSA-N. The full InChI is InChI=1S/C51H41N7O8.C19H19N5O4.C16H11NO2/c1-2-57(44-19-15-42(16-20-44)55-56-43-17-21-45(22-18-43)58(62)63)31-32-64-50(61)51(35-54,29-27-48(59)65-46-23-11-40(12-24-46)38-7-3-36(33-52)4-8-38)30-28-49(60)66-47-25-13-41(14-26-47)39-9-5-37(34-53)6-10-39;1-3-23(12-13-28-19(25)14-20-2)17-8-4-15(5-9-17)21-22-16-6-10-18(11-7-16)24(26)27;1-2-16(18)19-15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13/h3-26H,2,27-32H2,1H3;4-11H,3,12-14H2,1H3;2-10H,1H2/b56-55+;22-21+;.
What are the key properties of 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate?
1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate has a molecular weight of 1510.59 g/mol, XLogP of 18.35, 31 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate is sourced from PubChem (CID 160878449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).