tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C84H91N9O6 — CID 136803885

IUPACtert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(N(CC3=Cc4nc3c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c5ccccc5)c5ccc([nH]5)c4-c4ccccc4)C=C3)c3ccccc3)cc2)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C84H91N9O6/c1-82(2,3)97-74(94)56-90-47-45-89(46-48-91(57-75(95)98-83(4,5)6)50-52-92(51-49-90)58-76(96)99-84(7,8)9)54-59-35-37-66(38-36-59)93(65-33-23-14-24-34-65)55-64-53-73-79(62-29-19-12-20-30-62)71-42-41-69(86-71)77(60-25-15-10-16-26-60)67-39-40-68(85-67)78(61-27-17-11-18-28-61)70-43-44-72(87-70)80(81(64)88-73)63-31-21-13-22-32-63/h10-44,53,86-87H,45-52,54-58H2,1-9H3/b77-67-,77-69-,78-68-,78-70-,79-71-,79-73-,80-72-,81-80-
InChIKeyXDGGYUPMDTYFHK-LLOPGWAESA-N
MW1322.71 g/mol
LogP16.28
Rot. Bonds16

About tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 136803885) has the molecular formula C84H91N9O6 and a molecular weight of 1322.71 g/mol. Its IUPAC name is tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID136803885
Molecular FormulaC84H91N9O6
Molecular Weight1322.71 g/mol
Exact Mass1321.71
IUPAC Nametert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(N(CC3=Cc4nc3c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c5ccccc5)c5ccc([nH]5)c4-c4ccccc4)C=C3)c3ccccc3)cc2)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C84H91N9O6/c1-82(2,3)97-74(94)56-90-47-45-89(46-48-91(57-75(95)98-83(4,5)6)50-52-92(51-49-90)58-76(96)99-84(7,8)9)54-59-35-37-66(38-36-59)93(65-33-23-14-24-34-65)55-64-53-73-79(62-29-19-12-20-30-62)71-42-41-69(86-71)77(60-25-15-10-16-26-60)67-39-40-68(85-67)78(61-27-17-11-18-28-61)70-43-44-72(87-70)80(81(64)88-73)63-31-21-13-22-32-63/h10-44,53,86-87H,45-52,54-58H2,1-9H3/b77-67-,77-69-,78-68-,78-70-,79-71-,79-73-,80-72-,81-80-
InChIKeyXDGGYUPMDTYFHK-LLOPGWAESA-N
XLogP16.28
TPSA152.46 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.71
LogP ≤ 516.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 136803885) is tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2ccc(N(CC3=Cc4nc3c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c5ccccc5)c5ccc([nH]5)c4-c4ccccc4)C=C3)c3ccccc3)cc2)CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is XDGGYUPMDTYFHK-LLOPGWAESA-N. The full InChI is InChI=1S/C84H91N9O6/c1-82(2,3)97-74(94)56-90-47-45-89(46-48-91(57-75(95)98-83(4,5)6)50-52-92(51-49-90)58-76(96)99-84(7,8)9)54-59-35-37-66(38-36-59)93(65-33-23-14-24-34-65)55-64-53-73-79(62-29-19-12-20-30-62)71-42-41-69(86-71)77(60-25-15-10-16-26-60)67-39-40-68(85-67)78(61-27-17-11-18-28-61)70-43-44-72(87-70)80(81(64)88-73)63-31-21-13-22-32-63/h10-44,53,86-87H,45-52,54-58H2,1-9H3/b77-67-,77-69-,78-68-,78-70-,79-71-,79-73-,80-72-,81-80-.
What are the key properties of tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1322.71 g/mol, XLogP of 16.28, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[4-[N-[(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)methyl]anilino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 136803885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).