zinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide

C41H47BN4O4Zn — CID 139186984

IUPACzinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide
SMILESC/C(=C/C(C)=N/c1c(C)cc(C)cc1C)[N-]c1c(C)cc(C)cc1C.CC1(C)OB(OC([O-])=C2c3cccnc3-c3ncccc32)OC1(C)C.[Zn+2]
InChIInChI=1S/C23H29N2.C18H19BN2O4.Zn/c1-14-9-16(3)22(17(4)10-14)24-20(7)13-21(8)25-23-18(5)11-15(2)12-19(23)6;1-17(2)18(3,4)25-19(24-17)23-16(22)13-11-7-5-9-20-14(11)15-12(13)8-6-10-21-15;/h9-13H,1-8H3;5-10,22H,1-4H3;/q-1;;+2/p-1/b20-13-,25-21+;;
InChIKeyVRZGMWSPGNPKGQ-ZOYBPSNJSA-M
MW736.05 g/mol
LogP9.38
Rot. Bonds6

About zinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide

zinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide (PubChem CID 139186984) has the molecular formula C41H47BN4O4Zn and a molecular weight of 736.05 g/mol. Its IUPAC name is zinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide.

Molecular Properties

Compound Namezinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide
PubChem CID139186984
Molecular FormulaC41H47BN4O4Zn
Molecular Weight736.05 g/mol
Exact Mass734.30
IUPAC Namezinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide
SMILESC/C(=C/C(C)=N/c1c(C)cc(C)cc1C)[N-]c1c(C)cc(C)cc1C.CC1(C)OB(OC([O-])=C2c3cccnc3-c3ncccc32)OC1(C)C.[Zn+2]
InChIInChI=1S/C23H29N2.C18H19BN2O4.Zn/c1-14-9-16(3)22(17(4)10-14)24-20(7)13-21(8)25-23-18(5)11-15(2)12-19(23)6;1-17(2)18(3,4)25-19(24-17)23-16(22)13-11-7-5-9-20-14(11)15-12(13)8-6-10-21-15;/h9-13H,1-8H3;5-10,22H,1-4H3;/q-1;;+2/p-1/b20-13-,25-21+;;
InChIKeyVRZGMWSPGNPKGQ-ZOYBPSNJSA-M
XLogP9.38
TPSA102.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.05
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide?
The IUPAC name of zinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide (CID 139186984) is zinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide.
What is the SMILES notation for zinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide?
The canonical SMILES for zinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide is C/C(=C/C(C)=N/c1c(C)cc(C)cc1C)[N-]c1c(C)cc(C)cc1C.CC1(C)OB(OC([O-])=C2c3cccnc3-c3ncccc32)OC1(C)C.[Zn+2].
What is the InChIKey of zinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide?
The InChIKey is VRZGMWSPGNPKGQ-ZOYBPSNJSA-M. The full InChI is InChI=1S/C23H29N2.C18H19BN2O4.Zn/c1-14-9-16(3)22(17(4)10-14)24-20(7)13-21(8)25-23-18(5)11-15(2)12-19(23)6;1-17(2)18(3,4)25-19(24-17)23-16(22)13-11-7-5-9-20-14(11)15-12(13)8-6-10-21-15;/h9-13H,1-8H3;5-10,22H,1-4H3;/q-1;;+2/p-1/b20-13-,25-21+;;.
What are the key properties of zinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide?
zinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide has a molecular weight of 736.05 g/mol, XLogP of 9.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]methanolate;(2,4,6-trimethylphenyl)-[(Z)-4-(2,4,6-trimethylphenyl)iminopent-2-en-2-yl]azanide is sourced from PubChem (CID 139186984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).