bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane

C86H100Co2N10O4 — CID 139159031

IUPACbis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane
SMILESCCC1(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCN(c2c(C)cc(C)cc2C)CCOc2ccccc2/N=C/c2ccc1[n-]2.CCC1(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCN(c2c(C)cc(C)cc2C)CCOc2ccccc2/N=C/c2ccc1[n-]2.CCCCCC.[Co+2].[Co+2]
InChIInChI=1S/2C40H43N5O2.C6H14.2Co/c2*1-6-40(7-2)37-18-16-31(43-37)26-41-33-12-8-10-14-35(33)46-22-20-45(39-29(4)24-28(3)25-30(39)5)21-23-47-36-15-11-9-13-34(36)42-27-32-17-19-38(40)44-32;1-3-5-6-4-2;;/h2*8-19,24-27H,6-7,20-23H2,1-5H3;3-6H2,1-2H3;;/q2*-2;;2*+2/b2*41-26+,42-27+;;;
InChIKeySOWPCONXPNDOAV-CEAMXOSUSA-N
MW1455.68 g/mol
LogP19.40
Rot. Bonds9

About bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane

bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane (PubChem CID 139159031) has the molecular formula C86H100Co2N10O4 and a molecular weight of 1455.68 g/mol. Its IUPAC name is bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane.

Molecular Properties

Compound Namebis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane
PubChem CID139159031
Molecular FormulaC86H100Co2N10O4
Molecular Weight1455.68 g/mol
Exact Mass1454.66
IUPAC Namebis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane
SMILESCCC1(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCN(c2c(C)cc(C)cc2C)CCOc2ccccc2/N=C/c2ccc1[n-]2.CCC1(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCN(c2c(C)cc(C)cc2C)CCOc2ccccc2/N=C/c2ccc1[n-]2.CCCCCC.[Co+2].[Co+2]
InChIInChI=1S/2C40H43N5O2.C6H14.2Co/c2*1-6-40(7-2)37-18-16-31(43-37)26-41-33-12-8-10-14-35(33)46-22-20-45(39-29(4)24-28(3)25-30(39)5)21-23-47-36-15-11-9-13-34(36)42-27-32-17-19-38(40)44-32;1-3-5-6-4-2;;/h2*8-19,24-27H,6-7,20-23H2,1-5H3;3-6H2,1-2H3;;/q2*-2;;2*+2/b2*41-26+,42-27+;;;
InChIKeySOWPCONXPNDOAV-CEAMXOSUSA-N
XLogP19.40
TPSA149.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001455.68
LogP ≤ 519.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane with MolForge

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Related Compounds

Bis(2,2-diethyl-18-methyl-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);bis(palladium(2+))
CID 139159024
Bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane;bis(palladium(2+))
CID 139159025
18-Methylspiro[15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene];palladium(2+)
CID 139159026
Benzene;tetrakis(iron(2+));bis(2,2,40,40-tetraethyl-15,18,21,24,27,53,56,59,62,65-decaoxa-8,34,46,72-tetraza-77,78,79,80-tetrazanidanonacyclo[72.2.1.13,6.136,39.141,44.09,14.028,33.047,52.066,71]octaconta-1(76),3,5,7,9,11,13,28,30,32,34,36,38,41,43,45,47,49,51,66,68,70,72,74-tetracosaene)
CID 139159032
CID 139159034
CID 139159034
Bis(cobalt(2+));2,2,34,34-tetraethyl-18,50-dimethyl-15,21,47,53-tetraoxa-8,18,28,40,50,60-hexaza-65,66,67,68-tetrazanidanonacyclo[60.2.1.13,6.130,33.135,38.09,14.022,27.041,46.054,59]octahexaconta-1(64),3,5,7,9,11,13,22,24,26,28,30,32,35,37,39,41,43,45,54,56,58,60,62-tetracosaene
CID 139159035
Bis(cobalt(2+));bis(2,2-diethyl-15,18,21,24,27-pentaoxa-8,34-diaza-39,40-diazanidapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene)
CID 139181795
1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine
CID 154721327
Oxidanium;benzene;cobalt(2+);18-methylspiro[15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene-2,9'-fluorene]
CID 168347852
10-[4-[5-Methyl-4-(4-phenoxazin-10-ylphenyl)-12-phenylindolo[3,2-c]carbazol-6-yl]phenyl]phenoxazine
CID 139311984
10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide
CID 153432943
3,6-bis(4-carbazol-9-ylphenyl)-9-[4-(3,5-diphenylphenyl)phenyl]carbazole;10-[4-[6-(4-phenoxazin-10-ylphenyl)-9-phenylcarbazol-3-yl]phenyl]phenoxazine;3-N,3-N,6-N,6-N-tetraphenyl-9-(4-phenylphenyl)carbazole-3,6-diamine;N,N,9-triphenyl-6-[phenyl(pyridin-1-ium-1-yl)methyl]carbazol-3-amine
CID 157263457

Frequently Asked Questions

What is the IUPAC name of bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane?
The IUPAC name of bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane (CID 139159031) is bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane.
What is the SMILES notation for bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane?
The canonical SMILES for bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane is CCC1(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCN(c2c(C)cc(C)cc2C)CCOc2ccccc2/N=C/c2ccc1[n-]2.CCC1(CC)c2ccc([n-]2)/C=N/c2ccccc2OCCN(c2c(C)cc(C)cc2C)CCOc2ccccc2/N=C/c2ccc1[n-]2.CCCCCC.[Co+2].[Co+2].
What is the InChIKey of bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane?
The InChIKey is SOWPCONXPNDOAV-CEAMXOSUSA-N. The full InChI is InChI=1S/2C40H43N5O2.C6H14.2Co/c2*1-6-40(7-2)37-18-16-31(43-37)26-41-33-12-8-10-14-35(33)46-22-20-45(39-29(4)24-28(3)25-30(39)5)21-23-47-36-15-11-9-13-34(36)42-27-32-17-19-38(40)44-32;1-3-5-6-4-2;;/h2*8-19,24-27H,6-7,20-23H2,1-5H3;3-6H2,1-2H3;;/q2*-2;;2*+2/b2*41-26+,42-27+;;;.
What are the key properties of bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane?
bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane has a molecular weight of 1455.68 g/mol, XLogP of 19.40, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cobalt(2+));bis(2,2-diethyl-18-(2,4,6-trimethylphenyl)-15,21-dioxa-8,18,28-triaza-33,34-diazanidapentacyclo[28.2.1.13,6.09,14.022,27]tetratriaconta-1(32),3,5,7,9,11,13,22,24,26,28,30-dodecaene);hexane is sourced from PubChem (CID 139159031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).