(3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol

C115H139B2N5O19 — CID 159957991

About (3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol

(3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol (PubChem CID 159957991) has the molecular formula C115H139B2N5O19 and a molecular weight of 1917.02 g/mol. Its IUPAC name is (3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol.

Molecular Properties

• Compound Name: (3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol
• PubChem CID: 159957991
• Molecular Formula: C115H139B2N5O19
• Molecular Weight: 1917.02 g/mol
• Exact Mass: 1916.03
• IUPAC Name: (3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol
• SMILES: C.C.C.C.C=C/C(C)=C(/C)C(=C)[N+](=O)[O-].C=C/C(O)=c1/c(C(C(=C)[N+](=O)[O-])=C(C)C)cccc1=C.C=C/C(OC)=c1/c(/C(C(=C)C)=C(/C)[N+](=O)[O-])cccc1=C.C=C/C(OC)=c1/c(B(O)O)cccc1=C.C=C/C(OC)=c1/c(B2OC(C)(C)C(C)(C)O2)cccc1=C.C=C/C(OC)=c1/c(C)cccc1=C.C=CC1=c2c(=C)ccc3[nH]c(=C)c(c23)=C(C)O1.C=CC1=c2c(cccc2=C)C(C(=C)[N+](=O)[O-])=C(C)O1
• InChI: InChI=1S/C17H23BO3.C17H19NO3.C16H17NO3.C15H13NO3.C15H13NO.C12H14O.C11H13BO3.C8H11NO2.4CH4/c1-8-14(19-7)15-12(2)10-9-11-13(15)18-20-16(3,4)17(5,6)21-18;1-7-15(21-6)17-12(4)9-8-10-14(17)16(11(2)3)13(5)18(19)20;1-6-14(18)16-11(4)8-7-9-13(16)15(10(2)3)12(5)17(19)20;1-5-13-14-9(2)7-6-8-12(14)15(11(4)19-13)10(3)16(17)18;1-5-12-13-8(2)6-7-11-15(13)14(9(3)16-11)10(4)17-12;1-5-11(13-4)12-9(2)7-6-8-10(12)3;1-4-10(15-3)11-8(2)6-5-7-9(11)12(13)14;1-5-6(2)7(3)8(4)9(10)11;;;;/h8-11H,1-2H2,3-7H3;7-10H,1-2,4H2,3,5-6H3;6-9,18H,1,4-5H2,2-3H3;5-8H,1-3H2,4H3;5-7,16H,1-3H2,4H3;5-8H,1-2H2,3-4H3;4-7,13-14H,1-2H2,3H3;5H,1,4H2,2-3H3;4*1H4/b15-14-;16-13-,17-15-;16-14-;;;12-11-;11-10-;7-6-
• InChIKey: OCYPBXQDYTVUKP-YGFKPZJCSA-N
• XLogP: 13.78
• TPSA: 322.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.02
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol?

The IUPAC name of (3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol (CID 159957991) is (3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol.

What is the SMILES notation for (3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol?

The canonical SMILES for (3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol is C.C.C.C.C=C/C(C)=C(/C)C(=C)[N+](=O)[O-].C=C/C(O)=c1/c(C(C(=C)[N+](=O)[O-])=C(C)C)cccc1=C.C=C/C(OC)=c1/c(/C(C(=C)C)=C(/C)[N+](=O)[O-])cccc1=C.C=C/C(OC)=c1/c(B(O)O)cccc1=C.C=C/C(OC)=c1/c(B2OC(C)(C)C(C)(C)O2)cccc1=C.C=C/C(OC)=c1/c(C)cccc1=C.C=CC1=c2c(=C)ccc3[nH]c(=C)c(c23)=C(C)O1.C=CC1=c2c(cccc2=C)C(C(=C)[N+](=O)[O-])=C(C)O1.

What is the InChIKey of (3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol?

The InChIKey is OCYPBXQDYTVUKP-YGFKPZJCSA-N. The full InChI is InChI=1S/C17H23BO3.C17H19NO3.C16H17NO3.C15H13NO3.C15H13NO.C12H14O.C11H13BO3.C8H11NO2.4CH4/c1-8-14(19-7)15-12(2)10-9-11-13(15)18-20-16(3,4)17(5,6)21-18;1-7-15(21-6)17-12(4)9-8-10-14(17)16(11(2)3)13(5)18(19)20;1-6-14(18)16-11(4)8-7-9-13(16)15(10(2)3)12(5)17(19)20;1-5-13-14-9(2)7-6-8-12(14)15(11(4)19-13)10(3)16(17)18;1-5-12-13-8(2)6-7-11-15(13)14(9(3)16-11)10(4)17-12;1-5-11(13-4)12-9(2)7-6-8-10(12)3;1-4-10(15-3)11-8(2)6-5-7-9(11)12(13)14;1-5-6(2)7(3)8(4)9(10)11;;;;/h8-11H,1-2H2,3-7H3;7-10H,1-2,4H2,3,5-6H3;6-9,18H,1,4-5H2,2-3H3;5-8H,1-3H2,4H3;5-7,16H,1-3H2,4H3;5-8H,1-2H2,3-4H3;4-7,13-14H,1-2H2,3H3;5H,1,4H2,2-3H3;4*1H4/b15-14-;16-13-,17-15-;16-14-;;;12-11-;11-10-;7-6-;;;;.

What are the key properties of (3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol?

(3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol has a molecular weight of 1917.02 g/mol, XLogP of 13.78, 24 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3,4-dimethyl-2-nitrohexa-1,3,5-triene;7-ethenyl-5-methyl-3,9-dimethylidene-6-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,7,10-tetraene;1-ethenyl-3-methyl-8-methylidene-4-(1-nitroethenyl)isochromene;methane;[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]boronic acid;2-[(6E)-6-(1-methoxyprop-2-enylidene)-5-methylidenecyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(6Z)-6-(1-methoxyprop-2-enylidene)-5-methylidene-1-[(3Z)-2-methyl-4-nitropenta-1,3-dien-3-yl]cyclohexa-1,3-diene;(6E)-6-(1-methoxyprop-2-enylidene)-1-methyl-5-methylidenecyclohexa-1,3-diene;(1Z)-1-[6-methylidene-2-(4-methyl-2-nitropenta-1,3-dien-3-yl)cyclohexa-2,4-dien-1-ylidene]prop-2-en-1-ol is sourced from PubChem (CID 159957991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).