pyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone

C96H55N3O14S2 — CID 139040369

IUPACpyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone
SMILESO=C(Oc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1Nc1ccccc1C(=O)Oc1ccc2ccc3cccc4ccc1c2c34.O=C1c2ccc3c4c5ccc(c24)C(=O)N1c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N(C3=O)C5=O
InChIInChI=1S/C50H28N2O10S2.C46H27NO4/c53-47-41-23-25-43-46-44-26-24-42(45(41)46)48(54)51(47)31-3-1-5-35(27-31)61-33-11-19-39(20-12-33)63(57,58)37-15-7-29(8-16-37)30-9-17-38(18-10-30)64(59,60)40-21-13-34(14-22-40)62-36-6-2-4-32(28-36)52(49(43)55)50(44)56;48-45(50-39-25-21-31-17-15-27-7-5-9-29-19-23-35(39)43(31)41(27)29)33-11-1-3-13-37(33)47-38-14-4-2-12-34(38)46(49)51-40-26-22-32-18-16-28-8-6-10-30-20-24-36(40)44(32)42(28)30/h1-28H;1-26,47H
InChIKeyCRFANDWIWIGLEU-UHFFFAOYSA-N
MW1538.64 g/mol
LogP21.33
Rot. Bonds6

About pyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone

pyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone (PubChem CID 139040369) has the molecular formula C96H55N3O14S2 and a molecular weight of 1538.64 g/mol. Its IUPAC name is pyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone.

Molecular Properties

Compound Namepyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone
PubChem CID139040369
Molecular FormulaC96H55N3O14S2
Molecular Weight1538.64 g/mol
Exact Mass1537.31
IUPAC Namepyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone
SMILESO=C(Oc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1Nc1ccccc1C(=O)Oc1ccc2ccc3cccc4ccc1c2c34.O=C1c2ccc3c4c5ccc(c24)C(=O)N1c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N(C3=O)C5=O
InChIInChI=1S/C50H28N2O10S2.C46H27NO4/c53-47-41-23-25-43-46-44-26-24-42(45(41)46)48(54)51(47)31-3-1-5-35(27-31)61-33-11-19-39(20-12-33)63(57,58)37-15-7-29(8-16-37)30-9-17-38(18-10-30)64(59,60)40-21-13-34(14-22-40)62-36-6-2-4-32(28-36)52(49(43)55)50(44)56;48-45(50-39-25-21-31-17-15-27-7-5-9-29-19-23-35(39)43(31)41(27)29)33-11-1-3-13-37(33)47-38-14-4-2-12-34(38)46(49)51-40-26-22-32-18-16-28-8-6-10-30-20-24-36(40)44(32)42(28)30/h1-28H;1-26,47H
InChIKeyCRFANDWIWIGLEU-UHFFFAOYSA-N
XLogP21.33
TPSA226.13 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.64
LogP ≤ 521.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

Analyze pyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone 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

6,6,41,41-Tetraoxo-11,36-dioxa-6lambda6,41lambda6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone
CID 6312491
bis(N,N-dimethylformamide);perylene;6,6,41,41-tetraoxo-11,36-dioxa-6lambda6,41lambda6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone
CID 139120139
6-[3-[4-(4-Methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]-13-(3-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59266906
6-Methyl-13-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 145741928
6,6,41,41-Tetraoxo-11,36-dioxa-6lambda6,41lambda6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,20.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23,25,27,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone
CID 101269387
6-[3-[4-(4-Phenoxyphenyl)sulfonylphenoxy]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 101470217

Frequently Asked Questions

What is the IUPAC name of pyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone?
The IUPAC name of pyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone (CID 139040369) is pyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone.
What is the SMILES notation for pyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone?
The canonical SMILES for pyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone is O=C(Oc1ccc2ccc3cccc4ccc1c2c34)c1ccccc1Nc1ccccc1C(=O)Oc1ccc2ccc3cccc4ccc1c2c34.O=C1c2ccc3c4c5ccc(c24)C(=O)N1c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc(c1)N(C3=O)C5=O.
What is the InChIKey of pyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone?
The InChIKey is CRFANDWIWIGLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2O10S2.C46H27NO4/c53-47-41-23-25-43-46-44-26-24-42(45(41)46)48(54)51(47)31-3-1-5-35(27-31)61-33-11-19-39(20-12-33)63(57,58)37-15-7-29(8-16-37)30-9-17-38(18-10-30)64(59,60)40-21-13-34(14-22-40)62-36-6-2-4-32(28-36)52(49(43)55)50(44)56;48-45(50-39-25-21-31-17-15-27-7-5-9-29-19-23-35(39)43(31)41(27)29)33-11-1-3-13-37(33)47-38-14-4-2-12-34(38)46(49)51-40-26-22-32-18-16-28-8-6-10-30-20-24-36(40)44(32)42(28)30/h1-28H;1-26,47H.
What are the key properties of pyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone?
pyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone has a molecular weight of 1538.64 g/mol, XLogP of 21.33, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-yl 2-(2-pyren-1-yloxycarbonylanilino)benzoate;6,6,41,41-tetraoxo-11,36-dioxa-6λ6,41λ6-dithia-17,30-diazaundecacyclo[40.2.2.22,5.27,10.237,40.112,16.117,25.122,30.131,35.019,24.023,28]hexapentaconta-1(45),2(56),3,5(55),7,9,12,14,16(52),19,21,23(28),24,26,31(49),32,34,37(48),38,40(47),42(46),43,53-tricosaene-18,29,50,51-tetrone is sourced from PubChem (CID 139040369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).