benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+)

C54H35N5NiO2 — CID 137286267

IUPACbenzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+)
SMILESO=C(OCc1ccccc1)c1[nH]cc2c1-c1nc-2c(-c2ccccc2)c2ccc([n-]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([n-]3)c1-c1ccccc1)C=C2.[Ni+2]
InChIInChI=1S/C54H36N5O2.Ni/c60-54(61-33-34-16-6-1-7-17-34)53-50-39(32-55-53)51-48(37-22-12-4-13-23-37)44-30-28-42(57-44)46(35-18-8-2-9-19-35)40-26-27-41(56-40)47(36-20-10-3-11-21-36)43-29-31-45(58-43)49(52(50)59-51)38-24-14-5-15-25-38;/h1-32H,33H2,(H2-,55,56,57,58,59,60);/q-1;+2/p-1/b46-40-,46-42-,47-41-,47-43-,48-44-,49-45-,51-48-,52-49-;
InChIKeyBZFVJDKQMUFXIL-OXTWFDIZSA-M
MW844.60 g/mol
LogP12.43
Rot. Bonds7

About benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+)

benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+) (PubChem CID 137286267) has the molecular formula C54H35N5NiO2 and a molecular weight of 844.60 g/mol. Its IUPAC name is benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+).

Molecular Properties

Compound Namebenzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+)
PubChem CID137286267
Molecular FormulaC54H35N5NiO2
Molecular Weight844.60 g/mol
Exact Mass843.21
IUPAC Namebenzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+)
SMILESO=C(OCc1ccccc1)c1[nH]cc2c1-c1nc-2c(-c2ccccc2)c2ccc([n-]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([n-]3)c1-c1ccccc1)C=C2.[Ni+2]
InChIInChI=1S/C54H36N5O2.Ni/c60-54(61-33-34-16-6-1-7-17-34)53-50-39(32-55-53)51-48(37-22-12-4-13-23-37)44-30-28-42(57-44)46(35-18-8-2-9-19-35)40-26-27-41(56-40)47(36-20-10-3-11-21-36)43-29-31-45(58-43)49(52(50)59-51)38-24-14-5-15-25-38;/h1-32H,33H2,(H2-,55,56,57,58,59,60);/q-1;+2/p-1/b46-40-,46-42-,47-41-,47-43-,48-44-,49-45-,51-48-,52-49-;
InChIKeyBZFVJDKQMUFXIL-OXTWFDIZSA-M
XLogP12.43
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.60
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+) with MolForge

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Related Compounds

Benzyl 4-(3-methoxy-3-oxopropyl)-3-methyl-5-(1H-pyrrol-2-ylmethyl)-1H-pyrrole-2-carboxylate
CID 382163
ethyl (19R,27S)-2,7,12,17-tetrakis(2,3,4,5,6-pentafluorophenyl)-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate
CID 164678769
benzyl 4-methyl-3-phenyl-1H-pyrrole-2-carboxylate
CID 10424375
benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 134869575
benzyl 4-ethyl-5-[[4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 134869774
benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 134869848
ethyl 5-[1,1-bis(1H-pyrrol-2-yl)ethyl]-3-ethyl-4-methyl-1H-pyrrole-2-carboxylate
CID 139122442
zinc;ethyl 5-[(Z)-phenyl-[(5E)-5-pyrrol-1-ium-2-ylidenepyrrol-1-id-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate;ethyl 5-[(Z)-phenyl-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-1-ide-2-carboxylate
CID 139141979
ethyl 3-(1-methyl-5-phenylpyrrol-2-yl)-5-phenyl-1H-pyrrole-2-carboxylate
CID 164666175
ethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate
CID 164666182
ethyl (19R,27S)-2,7,12,17-tetraphenyl-23,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.021,25]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,21,24-dodecaene-22-carboxylate
CID 164678768
ethyl 4-methyl-3-(4-methyl-3-phenyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate
CID 10733612

Frequently Asked Questions

What is the IUPAC name of benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+)?
The IUPAC name of benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+) (CID 137286267) is benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+).
What is the SMILES notation for benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+)?
The canonical SMILES for benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+) is O=C(OCc1ccccc1)c1[nH]cc2c1-c1nc-2c(-c2ccccc2)c2ccc([n-]2)c(-c2ccccc2)c2nc(c(-c3ccccc3)c3ccc([n-]3)c1-c1ccccc1)C=C2.[Ni+2].
What is the InChIKey of benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+)?
The InChIKey is BZFVJDKQMUFXIL-OXTWFDIZSA-M. The full InChI is InChI=1S/C54H36N5O2.Ni/c60-54(61-33-34-16-6-1-7-17-34)53-50-39(32-55-53)51-48(37-22-12-4-13-23-37)44-30-28-42(57-44)46(35-18-8-2-9-19-35)40-26-27-41(56-40)47(36-20-10-3-11-21-36)43-29-31-45(58-43)49(52(50)59-51)38-24-14-5-15-25-38;/h1-32H,33H2,(H2-,55,56,57,58,59,60);/q-1;+2/p-1/b46-40-,46-42-,47-41-,47-43-,48-44-,49-45-,51-48-,52-49-;.
What are the key properties of benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+)?
benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+) has a molecular weight of 844.60 g/mol, XLogP of 12.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,7,12,17-tetraphenyl-21,24,26-triaza-25,27-diazanidahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene-20-carboxylate;nickel(2+) is sourced from PubChem (CID 137286267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).