2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate

C50H42N12O14 — CID 88867128

IUPAC2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate
SMILESCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2OCCOC(=O)Nc2cccc(N=C=O)c2)c(CO)cc1/N=N/c1ccc(N(CCOC(=O)Nc2cccc(N=C=O)c2)CCOC(=O)Nc2cccc(N=C=O)c2)cc1
InChIInChI=1S/C50H42N12O14/c1-72-46-28-44(59-58-43-16-15-42(62(70)71)27-47(43)73-21-22-76-50(69)56-40-10-4-7-37(26-40)53-32-66)33(29-63)23-45(46)60-57-34-11-13-41(14-12-34)61(17-19-74-48(67)54-38-8-2-5-35(24-38)51-30-64)18-20-75-49(68)55-39-9-3-6-36(25-39)52-31-65/h2-16,23-28,63H,17-22,29H2,1H3,(H,54,67)(H,55,68)(H,56,69)/b59-58+,60-57+
InChIKeyZPZNSNFQFNOOTG-NYGLCDGCSA-N
MW1034.96 g/mol
LogP10.76
Rot. Bonds24

About 2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate

2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate (PubChem CID 88867128) has the molecular formula C50H42N12O14 and a molecular weight of 1034.96 g/mol. Its IUPAC name is 2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate.

Molecular Properties

Compound Name2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate
PubChem CID88867128
Molecular FormulaC50H42N12O14
Molecular Weight1034.96 g/mol
Exact Mass1034.29
IUPAC Name2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate
SMILESCOc1cc(/N=N/c2ccc([N+](=O)[O-])cc2OCCOC(=O)Nc2cccc(N=C=O)c2)c(CO)cc1/N=N/c1ccc(N(CCOC(=O)Nc2cccc(N=C=O)c2)CCOC(=O)Nc2cccc(N=C=O)c2)cc1
InChIInChI=1S/C50H42N12O14/c1-72-46-28-44(59-58-43-16-15-42(62(70)71)27-47(43)73-21-22-76-50(69)56-40-10-4-7-37(26-40)53-32-66)33(29-63)23-45(46)60-57-34-11-13-41(14-12-34)61(17-19-74-48(67)54-38-8-2-5-35(24-38)51-30-64)18-20-75-49(68)55-39-9-3-6-36(25-39)52-31-65/h2-16,23-28,63H,17-22,29H2,1H3,(H,54,67)(H,55,68)(H,56,69)/b59-58+,60-57+
InChIKeyZPZNSNFQFNOOTG-NYGLCDGCSA-N
XLogP10.76
TPSA337.79 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.96
LogP ≤ 510.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate
CID 88867129
[4-methoxy-2-[(4-nitrophenyl)diazenyl]-5-phenyldiazenylphenyl]methanol
CID 156681842
2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate
CID 102381968
2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol
CID 90378459
2-[N-dodecyl-4-[[2-methoxy-5-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2,2-dimethylpropanoate
CID 135225068
2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate
CID 102494691
2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
CID 70118603
4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-methoxyethyl)aniline
CID 71320186
2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate
CID 134222535
4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate
CID 131741528
1-O-[2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl] 5-O-octadecyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 134222518
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate?
The IUPAC name of 2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate (CID 88867128) is 2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate.
What is the SMILES notation for 2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate?
The canonical SMILES for 2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate is COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2OCCOC(=O)Nc2cccc(N=C=O)c2)c(CO)cc1/N=N/c1ccc(N(CCOC(=O)Nc2cccc(N=C=O)c2)CCOC(=O)Nc2cccc(N=C=O)c2)cc1.
What is the InChIKey of 2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate?
The InChIKey is ZPZNSNFQFNOOTG-NYGLCDGCSA-N. The full InChI is InChI=1S/C50H42N12O14/c1-72-46-28-44(59-58-43-16-15-42(62(70)71)27-47(43)73-21-22-76-50(69)56-40-10-4-7-37(26-40)53-32-66)33(29-63)23-45(46)60-57-34-11-13-41(14-12-34)61(17-19-74-48(67)54-38-8-2-5-35(24-38)51-30-64)18-20-75-49(68)55-39-9-3-6-36(25-39)52-31-65/h2-16,23-28,63H,17-22,29H2,1H3,(H,54,67)(H,55,68)(H,56,69)/b59-58+,60-57+.
What are the key properties of 2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate?
2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate has a molecular weight of 1034.96 g/mol, XLogP of 10.76, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate is sourced from PubChem (CID 88867128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).