[4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate

C72H54N2O8 — CID 122383448

IUPAC[4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate
SMILESCCC(C)(C)c1ccc(OC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(C)(C)CC)ccc2OC(=O)Cc2ccc3ccc5cccc6ccc2c3c56)C4=O)c1
InChIInChI=1S/C72H54N2O8/c1-7-71(3,4)47-25-33-57(81-59(75)35-45-21-19-43-17-15-39-11-9-13-41-23-27-49(45)63(43)61(39)41)55(37-47)73-67(77)51-29-31-53-66-54(32-30-52(65(51)66)68(73)78)70(80)74(69(53)79)56-38-48(72(5,6)8-2)26-34-58(56)82-60(76)36-46-22-20-44-18-16-40-12-10-14-42-24-28-50(46)64(44)62(40)42/h9-34,37-38H,7-8,35-36H2,1-6H3
InChIKeyGGILCTSQIZVCDR-UHFFFAOYSA-N
MW1075.23 g/mol
LogP15.91
Rot. Bonds12

About [4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate

[4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate (PubChem CID 122383448) has the molecular formula C72H54N2O8 and a molecular weight of 1075.23 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate
PubChem CID122383448
Molecular FormulaC72H54N2O8
Molecular Weight1075.23 g/mol
Exact Mass1074.39
IUPAC Name[4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate
SMILESCCC(C)(C)c1ccc(OC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(C)(C)CC)ccc2OC(=O)Cc2ccc3ccc5cccc6ccc2c3c56)C4=O)c1
InChIInChI=1S/C72H54N2O8/c1-7-71(3,4)47-25-33-57(81-59(75)35-45-21-19-43-17-15-39-11-9-13-41-23-27-49(45)63(43)61(39)41)55(37-47)73-67(77)51-29-31-53-66-54(32-30-52(65(51)66)68(73)78)70(80)74(69(53)79)56-38-48(72(5,6)8-2)26-34-58(56)82-60(76)36-46-22-20-44-18-16-40-12-10-14-42-24-28-50(46)64(44)62(40)42/h9-34,37-38H,7-8,35-36H2,1-6H3
InChIKeyGGILCTSQIZVCDR-UHFFFAOYSA-N
XLogP15.91
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.23
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate?
The IUPAC name of [4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate (CID 122383448) is [4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate.
What is the SMILES notation for [4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate?
The canonical SMILES for [4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate is CCC(C)(C)c1ccc(OC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(C)(C)CC)ccc2OC(=O)Cc2ccc3ccc5cccc6ccc2c3c56)C4=O)c1.
What is the InChIKey of [4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate?
The InChIKey is GGILCTSQIZVCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54N2O8/c1-7-71(3,4)47-25-33-57(81-59(75)35-45-21-19-43-17-15-39-11-9-13-41-23-27-49(45)63(43)61(39)41)55(37-47)73-67(77)51-29-31-53-66-54(32-30-52(65(51)66)68(73)78)70(80)74(69(53)79)56-38-48(72(5,6)8-2)26-34-58(56)82-60(76)36-46-22-20-44-18-16-40-12-10-14-42-24-28-50(46)64(44)62(40)42/h9-34,37-38H,7-8,35-36H2,1-6H3.
What are the key properties of [4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate?
[4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate has a molecular weight of 1075.23 g/mol, XLogP of 15.91, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate is sourced from PubChem (CID 122383448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).