1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate

C58H48N8O2 — CID 88898579

IUPAC1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate
SMILESC=C(O/C(=N\N)c1ccccc1)c1ccc(-n2c(C3=CCCC=C3)nc3cc4c(cc32)C(C)(C)C2C=c3c(nc(-c5ccccc5)n3-c3ccc(-c5nnc(C6=CCCC=C6)o5)cc3)=CC42)cc1
InChIInChI=1S/C58H48N8O2/c1-36(67-55(62-59)40-20-12-6-13-21-40)37-24-28-43(29-25-37)65-51-34-47-45(32-49(51)60-53(65)38-16-8-4-9-17-38)46-33-50-52(35-48(46)58(47,2)3)66(54(61-50)39-18-10-5-11-19-39)44-30-26-42(27-31-44)57-64-63-56(68-57)41-22-14-7-15-23-41/h5-6,8,10-14,16-35,46,48H,1,4,7,9,15,59H2,2-3H3/b62-55-
InChIKeyQRPXDZKXBGFYBY-NNEFGKHOSA-N
MW889.08 g/mol
LogP10.97
Rot. Bonds9

About 1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate

1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate (PubChem CID 88898579) has the molecular formula C58H48N8O2 and a molecular weight of 889.08 g/mol. Its IUPAC name is 1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate.

Molecular Properties

Compound Name1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate
PubChem CID88898579
Molecular FormulaC58H48N8O2
Molecular Weight889.08 g/mol
Exact Mass888.39
IUPAC Name1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate
SMILESC=C(O/C(=N\N)c1ccccc1)c1ccc(-n2c(C3=CCCC=C3)nc3cc4c(cc32)C(C)(C)C2C=c3c(nc(-c5ccccc5)n3-c3ccc(-c5nnc(C6=CCCC=C6)o5)cc3)=CC42)cc1
InChIInChI=1S/C58H48N8O2/c1-36(67-55(62-59)40-20-12-6-13-21-40)37-24-28-43(29-25-37)65-51-34-47-45(32-49(51)60-53(65)38-16-8-4-9-17-38)46-33-50-52(35-48(46)58(47,2)3)66(54(61-50)39-18-10-5-11-19-39)44-30-26-42(27-31-44)57-64-63-56(68-57)41-22-14-7-15-23-41/h5-6,8,10-14,16-35,46,48H,1,4,7,9,15,59H2,2-3H3/b62-55-
InChIKeyQRPXDZKXBGFYBY-NNEFGKHOSA-N
XLogP10.97
TPSA122.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.08
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate?
The IUPAC name of 1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate (CID 88898579) is 1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate.
What is the SMILES notation for 1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate?
The canonical SMILES for 1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate is C=C(O/C(=N\N)c1ccccc1)c1ccc(-n2c(C3=CCCC=C3)nc3cc4c(cc32)C(C)(C)C2C=c3c(nc(-c5ccccc5)n3-c3ccc(-c5nnc(C6=CCCC=C6)o5)cc3)=CC42)cc1.
What is the InChIKey of 1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate?
The InChIKey is QRPXDZKXBGFYBY-NNEFGKHOSA-N. The full InChI is InChI=1S/C58H48N8O2/c1-36(67-55(62-59)40-20-12-6-13-21-40)37-24-28-43(29-25-37)65-51-34-47-45(32-49(51)60-53(65)38-16-8-4-9-17-38)46-33-50-52(35-48(46)58(47,2)3)66(54(61-50)39-18-10-5-11-19-39)44-30-26-42(27-31-44)57-64-63-56(68-57)41-22-14-7-15-23-41/h5-6,8,10-14,16-35,46,48H,1,4,7,9,15,59H2,2-3H3/b62-55-.
What are the key properties of 1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate?
1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate has a molecular weight of 889.08 g/mol, XLogP of 10.97, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-cyclohexa-1,5-dien-1-yl-15-[4-(5-cyclohexa-1,5-dien-1-yl-1,3,4-oxadiazol-2-yl)phenyl]-11,11-dimethyl-16-phenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-2,4(8),5,9,13,16,18-heptaen-7-yl]phenyl]ethenyl (Z)-benzenecarbohydrazonate is sourced from PubChem (CID 88898579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).