ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate

C138H216N21O30P3 — CID 71661502

IUPACditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(OP3(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)=NP(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)=NP(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)=N3)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C138H216N21O30P3/c1-127(2,3)172-115(160)148-73-61-142(62-74-149(86-85-148)116(161)173-128(4,5)6)97-103-37-49-109(50-38-103)184-190(185-110-51-39-104(40-52-110)98-143-63-75-150(117(162)174-129(7,8)9)87-88-151(76-64-143)118(163)175-130(10,11)12)139-191(186-111-53-41-105(42-54-111)99-144-65-77-152(119(164)176-131(13,14)15)89-90-153(78-66-144)120(165)177-132(16,17)18,187-112-55-43-106(44-56-112)100-145-67-79-154(121(166)178-133(19,20)21)91-92-155(80-68-145)122(167)179-134(22,23)24)141-192(140-190,188-113-57-45-107(46-58-113)101-146-69-81-156(123(168)180-135(25,26)27)93-94-157(82-70-146)124(169)181-136(28,29)30)189-114-59-47-108(48-60-114)102-147-71-83-158(125(170)182-137(31,32)33)95-96-159(84-72-147)126(171)183-138(34,35)36/h37-60H,61-102H2,1-36H3
InChIKeyOIGADKIQSCEXJV-UHFFFAOYSA-N
MW2742.28 g/mol
LogP26.05
Rot. Bonds24

About ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate

ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate (PubChem CID 71661502) has the molecular formula C138H216N21O30P3 and a molecular weight of 2742.28 g/mol. Its IUPAC name is ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
PubChem CID71661502
Molecular FormulaC138H216N21O30P3
Molecular Weight2742.28 g/mol
Exact Mass2740.52
IUPAC Nameditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(OP3(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)=NP(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)=NP(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)=N3)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C138H216N21O30P3/c1-127(2,3)172-115(160)148-73-61-142(62-74-149(86-85-148)116(161)173-128(4,5)6)97-103-37-49-109(50-38-103)184-190(185-110-51-39-104(40-52-110)98-143-63-75-150(117(162)174-129(7,8)9)87-88-151(76-64-143)118(163)175-130(10,11)12)139-191(186-111-53-41-105(42-54-111)99-144-65-77-152(119(164)176-131(13,14)15)89-90-153(78-66-144)120(165)177-132(16,17)18,187-112-55-43-106(44-56-112)100-145-67-79-154(121(166)178-133(19,20)21)91-92-155(80-68-145)122(167)179-134(22,23)24)141-192(140-190,188-113-57-45-107(46-58-113)101-146-69-81-156(123(168)180-135(25,26)27)93-94-157(82-70-146)124(169)181-136(28,29)30)189-114-59-47-108(48-60-114)102-147-71-83-158(125(170)182-137(31,32)33)95-96-159(84-72-147)126(171)183-138(34,35)36/h37-60H,61-102H2,1-36H3
InChIKeyOIGADKIQSCEXJV-UHFFFAOYSA-N
XLogP26.05
TPSA466.38 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds24
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002742.28
LogP ≤ 526.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
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tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
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CID 140599250
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[4-(2-pyridin-2-yloxyethyl)phenyl]methyl]piperazine-1-carboxylate
CID 140599177
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
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tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 135320754

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate (CID 71661502) is ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(OP3(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)=NP(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)=NP(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)(Oc4ccc(CN5CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC5)cc4)=N3)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate?
The InChIKey is OIGADKIQSCEXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H216N21O30P3/c1-127(2,3)172-115(160)148-73-61-142(62-74-149(86-85-148)116(161)173-128(4,5)6)97-103-37-49-109(50-38-103)184-190(185-110-51-39-104(40-52-110)98-143-63-75-150(117(162)174-129(7,8)9)87-88-151(76-64-143)118(163)175-130(10,11)12)139-191(186-111-53-41-105(42-54-111)99-144-65-77-152(119(164)176-131(13,14)15)89-90-153(78-66-144)120(165)177-132(16,17)18,187-112-55-43-106(44-56-112)100-145-67-79-154(121(166)178-133(19,20)21)91-92-155(80-68-145)122(167)179-134(22,23)24)141-192(140-190,188-113-57-45-107(46-58-113)101-146-69-81-156(123(168)180-135(25,26)27)93-94-157(82-70-146)124(169)181-136(28,29)30)189-114-59-47-108(48-60-114)102-147-71-83-158(125(170)182-137(31,32)33)95-96-159(84-72-147)126(171)183-138(34,35)36/h37-60H,61-102H2,1-36H3.
What are the key properties of ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate?
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate has a molecular weight of 2742.28 g/mol, XLogP of 26.05, 24 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate is sourced from PubChem (CID 71661502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).