[1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen

C93H99N13O12 — CID 160773469

IUPAC[1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen
SMILESCc1cc(C)cc(N)c1.Cc1cc(C)cc(NC(=O)OC2/C=C\CCCCC2)c1.Cc1cc(C)cc(NC(=O)OC2CCCCCC3C(c4ccc(O)cc4)=NN=C(c4ccc(O)cc4)C23)c1.N#N.O=C=O.Oc1ccc(-c2nnc(-c3ccc(O)cc3)c3c2CCCCCC3)cc1.Oc1ccc(-c2nnc(-c3ccc(O)cc3)nn2)cc1
InChIInChI=1S/C31H33N3O4.C22H22N2O2.C17H23NO2.C14H10N4O2.C8H11N.CO2.N2/c1-19-16-20(2)18-23(17-19)32-31(37)38-27-7-5-3-4-6-26-28(27)30(22-10-14-25(36)15-11-22)34-33-29(26)21-8-12-24(35)13-9-21;25-17-11-7-15(8-12-17)21-19-5-3-1-2-4-6-20(19)22(24-23-21)16-9-13-18(26)14-10-16;1-13-10-14(2)12-15(11-13)18-17(19)20-16-8-6-4-3-5-7-9-16;19-11-5-1-9(2-6-11)13-15-17-14(18-16-13)10-3-7-12(20)8-4-10;1-6-3-7(2)5-8(9)4-6;2-1-3;1-2/h8-18,26-28,35-36H,3-7H2,1-2H3,(H,32,37);7-14,25-26H,1-6H2;6,8,10-12,16H,3-5,7,9H2,1-2H3,(H,18,19);1-8,19-20H;3-5H,9H2,1-2H3;;/b;;8-6-;;;;
InChIKeyRZQARSCJZOXOIH-ZVTPHSAISA-N
MW1590.89 g/mol
LogP19.70
Rot. Bonds10

About [1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen

[1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen (PubChem CID 160773469) has the molecular formula C93H99N13O12 and a molecular weight of 1590.89 g/mol. Its IUPAC name is [1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen.

Molecular Properties

Compound Name[1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen
PubChem CID160773469
Molecular FormulaC93H99N13O12
Molecular Weight1590.89 g/mol
Exact Mass1589.75
IUPAC Name[1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen
SMILESCc1cc(C)cc(N)c1.Cc1cc(C)cc(NC(=O)OC2/C=C\CCCCC2)c1.Cc1cc(C)cc(NC(=O)OC2CCCCCC3C(c4ccc(O)cc4)=NN=C(c4ccc(O)cc4)C23)c1.N#N.O=C=O.Oc1ccc(-c2nnc(-c3ccc(O)cc3)c3c2CCCCCC3)cc1.Oc1ccc(-c2nnc(-c3ccc(O)cc3)nn2)cc1
InChIInChI=1S/C31H33N3O4.C22H22N2O2.C17H23NO2.C14H10N4O2.C8H11N.CO2.N2/c1-19-16-20(2)18-23(17-19)32-31(37)38-27-7-5-3-4-6-26-28(27)30(22-10-14-25(36)15-11-22)34-33-29(26)21-8-12-24(35)13-9-21;25-17-11-7-15(8-12-17)21-19-5-3-1-2-4-6-20(19)22(24-23-21)16-9-13-18(26)14-10-16;1-13-10-14(2)12-15(11-13)18-17(19)20-16-8-6-4-3-5-7-9-16;19-11-5-1-9(2-6-11)13-15-17-14(18-16-13)10-3-7-12(20)8-4-10;1-6-3-7(2)5-8(9)4-6;2-1-3;1-2/h8-18,26-28,35-36H,3-7H2,1-2H3,(H,32,37);7-14,25-26H,1-6H2;6,8,10-12,16H,3-5,7,9H2,1-2H3,(H,18,19);1-8,19-20H;3-5H,9H2,1-2H3;;/b;;8-6-;;;;
InChIKeyRZQARSCJZOXOIH-ZVTPHSAISA-N
XLogP19.70
TPSA407.84 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001590.89
LogP ≤ 519.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen?
The IUPAC name of [1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen (CID 160773469) is [1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen.
What is the SMILES notation for [1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen?
The canonical SMILES for [1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen is Cc1cc(C)cc(N)c1.Cc1cc(C)cc(NC(=O)OC2/C=C\CCCCC2)c1.Cc1cc(C)cc(NC(=O)OC2CCCCCC3C(c4ccc(O)cc4)=NN=C(c4ccc(O)cc4)C23)c1.N#N.O=C=O.Oc1ccc(-c2nnc(-c3ccc(O)cc3)c3c2CCCCCC3)cc1.Oc1ccc(-c2nnc(-c3ccc(O)cc3)nn2)cc1.
What is the InChIKey of [1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen?
The InChIKey is RZQARSCJZOXOIH-ZVTPHSAISA-N. The full InChI is InChI=1S/C31H33N3O4.C22H22N2O2.C17H23NO2.C14H10N4O2.C8H11N.CO2.N2/c1-19-16-20(2)18-23(17-19)32-31(37)38-27-7-5-3-4-6-26-28(27)30(22-10-14-25(36)15-11-22)34-33-29(26)21-8-12-24(35)13-9-21;25-17-11-7-15(8-12-17)21-19-5-3-1-2-4-6-20(19)22(24-23-21)16-9-13-18(26)14-10-16;1-13-10-14(2)12-15(11-13)18-17(19)20-16-8-6-4-3-5-7-9-16;19-11-5-1-9(2-6-11)13-15-17-14(18-16-13)10-3-7-12(20)8-4-10;1-6-3-7(2)5-8(9)4-6;2-1-3;1-2/h8-18,26-28,35-36H,3-7H2,1-2H3,(H,32,37);7-14,25-26H,1-6H2;6,8,10-12,16H,3-5,7,9H2,1-2H3,(H,18,19);1-8,19-20H;3-5H,9H2,1-2H3;;/b;;8-6-;;;;.
What are the key properties of [1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen?
[1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen has a molecular weight of 1590.89 g/mol, XLogP of 19.70, 10 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis(4-hydroxyphenyl)-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-5-yl] N-(3,5-dimethylphenyl)carbamate;carbon dioxide;[(2E)-cyclooct-2-en-1-yl] N-(3,5-dimethylphenyl)carbamate;3,5-dimethylaniline;4-[4-(4-hydroxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-1-yl]phenol;4-[6-(4-hydroxyphenyl)-1,2,4,5-tetrazin-3-yl]phenol;molecular nitrogen is sourced from PubChem (CID 160773469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).