tert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+))

C100H70N8Ni2O4 — CID 134915548

IUPACtert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+))
SMILESCC(C)(C)OC(=O)c1c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([n-]5)c3c3ccccc13)C=C4)C2C1c2nc3c1c(C(=O)OC(C)(C)C)c1ccccc1c3c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ni+2].[Ni+2]
InChIInChI=1S/C100H72N8O4.2Ni/c1-99(2,3)111-97(109)87-65-43-27-25-41-63(65)85-77-55-51-73(105-77)81(59-33-17-9-18-34-59)69-47-45-67(101-69)79(57-29-13-7-14-30-57)71-49-53-75(103-71)83(61-37-21-11-22-38-61)93-91(89(87)95(85)107-93)92-90-88(98(110)112-100(4,5)6)66-44-28-26-42-64(66)86-78-56-52-74(106-78)82(60-35-19-10-20-36-60)70-48-46-68(102-70)80(58-31-15-8-16-32-58)72-50-54-76(104-72)84(94(92)108-96(86)90)62-39-23-12-24-40-62;;/h7-56,91-92H,1-6H3,(H2-2,101,102,103,104,105,106,107,108,109,110);;/q-2;2*+2/p-2
InChIKeyNAMZJZAOWFHSIN-UHFFFAOYSA-L
MW1565.10 g/mol
LogP23.28
Rot. Bonds9

About tert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+))

tert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+)) (PubChem CID 134915548) has the molecular formula C100H70N8Ni2O4 and a molecular weight of 1565.10 g/mol. Its IUPAC name is tert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+)).

Molecular Properties

Compound Nametert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+))
PubChem CID134915548
Molecular FormulaC100H70N8Ni2O4
Molecular Weight1565.10 g/mol
Exact Mass1562.42
IUPAC Nametert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+))
SMILESCC(C)(C)OC(=O)c1c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([n-]5)c3c3ccccc13)C=C4)C2C1c2nc3c1c(C(=O)OC(C)(C)C)c1ccccc1c3c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ni+2].[Ni+2]
InChIInChI=1S/C100H72N8O4.2Ni/c1-99(2,3)111-97(109)87-65-43-27-25-41-63(65)85-77-55-51-73(105-77)81(59-33-17-9-18-34-59)69-47-45-67(101-69)79(57-29-13-7-14-30-57)71-49-53-75(103-71)83(61-37-21-11-22-38-61)93-91(89(87)95(85)107-93)92-90-88(98(110)112-100(4,5)6)66-44-28-26-42-64(66)86-78-56-52-74(106-78)82(60-35-19-10-20-36-60)70-48-46-68(102-70)80(58-31-15-8-16-32-58)72-50-54-76(104-72)84(94(92)108-96(86)90)62-39-23-12-24-40-62;;/h7-56,91-92H,1-6H3,(H2-2,101,102,103,104,105,106,107,108,109,110);;/q-2;2*+2/p-2
InChIKeyNAMZJZAOWFHSIN-UHFFFAOYSA-L
XLogP23.28
TPSA160.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001565.10
LogP ≤ 523.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+)) with MolForge

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Related Compounds

Tert-butyl 14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;nickel(2+)
CID 11147116
Dimethyl 2,7,12,17-tetraphenyl-25,27-diaza-26,28-diazanidahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate;nickel(2+)
CID 15884671
ZINC methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate
CID 139261967
copper;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate
CID 54606562
manganese;methyl 4-[(5Z,9Z,15Z,19Z)-10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-21,22,23,24-tetraid-5-yl]benzoate
CID 54610222
Butyl 3-butyl-5-[11,20,29-tris(3-butoxycarbonyl-5-butylphenyl)-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoate;platinum(2+)
CID 58262475
Butyl 3-butyl-5-[10,15,20-tris(3-butoxycarbonyl-5-butylphenyl)porphyrin-22,24-diid-5-yl]benzoate;platinum(2+)
CID 58262484
zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate
CID 58444935
dizinc;methyl 2-[2,8,12,18-tetraethyl-10-[4-(4-hexyl-N-[4-[3,7,13,17-tetraethyl-15-iodo-10-(2-methoxycarbonylphenyl)-2,8,12,18-tetramethylporphyrin-21,23-diid-5-yl]phenyl]anilino)phenyl]-20-iodo-3,7,13,17-tetramethylporphyrin-22,24-diid-5-yl]benzoate
CID 59227217
zinc;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methyl-3a,7a-dihydroisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate
CID 59480197
Cobalt(2+);hexyl 4-[15-(4-heptoxycarbonylphenyl)-10,20-bis(4-hexoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 59537028
3,7-Bis(4-carbazol-9-ylphenyl)furo[2,3-f][1]benzofuran-2,6-dione
CID 118655429

Frequently Asked Questions

What is the IUPAC name of tert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+))?
The IUPAC name of tert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+)) (CID 134915548) is tert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+)).
What is the SMILES notation for tert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+))?
The canonical SMILES for tert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+)) is CC(C)(C)OC(=O)c1c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([n-]5)c3c3ccccc13)C=C4)C2C1c2nc3c1c(C(=O)OC(C)(C)C)c1ccccc1c3c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ni+2].[Ni+2].
What is the InChIKey of tert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+))?
The InChIKey is NAMZJZAOWFHSIN-UHFFFAOYSA-L. The full InChI is InChI=1S/C100H72N8O4.2Ni/c1-99(2,3)111-97(109)87-65-43-27-25-41-63(65)85-77-55-51-73(105-77)81(59-33-17-9-18-34-59)69-47-45-67(101-69)79(57-29-13-7-14-30-57)71-49-53-75(103-71)83(61-37-21-11-22-38-61)93-91(89(87)95(85)107-93)92-90-88(98(110)112-100(4,5)6)66-44-28-26-42-64(66)86-78-56-52-74(106-78)82(60-35-19-10-20-36-60)70-48-46-68(102-70)80(58-31-15-8-16-32-58)72-50-54-76(104-72)84(94(92)108-96(86)90)62-39-23-12-24-40-62;;/h7-56,91-92H,1-6H3,(H2-2,101,102,103,104,105,106,107,108,109,110);;/q-2;2*+2/p-2.
What are the key properties of tert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+))?
tert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+)) has a molecular weight of 1565.10 g/mol, XLogP of 23.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 31-[9-[(2-methylpropan-2-yl)oxycarbonyl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaen-31-yl]-14,19,24-triphenyl-12,29-diaza-28,30-diazanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3,5,7,9,11,13,15,17,19,21,23(29),24,26-tetradecaene-9-carboxylate;bis(nickel(2+)) is sourced from PubChem (CID 134915548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).