benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

C177H128Cl2N13O20+3 — CID 158457321

About benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 158457321) has the molecular formula C177H128Cl2N13O20+3 and a molecular weight of 2827.95 g/mol. Its IUPAC name is benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

• Compound Name: benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
• PubChem CID: 158457321
• Molecular Formula: C177H128Cl2N13O20+3
• Molecular Weight: 2827.95 g/mol
• Exact Mass: 2824.88
• IUPAC Name: benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
• SMILES: C=[O+]c1ccc(C=O)cc1.COC(=O)c1ccc(C(=O)Oc2ccc(C3=C4C=CC5=[N+]4C46n7c(ccc73)C(c3ccc(C)cc3)=C3C=CC(=[N+]34)C(c3ccc(C)cc3)=c3ccc(n36)=C5c3ccc(OC(=O)c4ccc(C(=O)OC)cc4)cc3)cc2)cc1.COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=C(Cl)c1ccc(C(=O)Cl)cc1.Oc1ccc(-c2c3nc(c(-c4ccc(O)cc4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.c1cc[nH]c1
• InChI: InChI=1S/C65H44N4O8.C48H38N4O4.C44H30N4O4.C8H4Cl2O2.C8H7O2.C4H5N/c1-37-5-9-39(10-6-37)57-49-29-30-50-58(40-11-7-38(2)8-12-40)52-32-34-54-60(42-23-27-48(28-24-42)77-64(73)46-19-15-44(16-20-46)62(71)75-4)56-36-35-55-59(53-33-31-51(57)67(53)65(66(49)50,68(52)54)69(55)56)41-21-25-47(26-22-41)76-63(72)45-17-13-43(14-18-45)61(70)74-3;1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;49-29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(50)12-4-26)37-21-23-39(47-37)44(28-7-15-32(52)16-8-28)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(51)14-6-27;9-7(11)5-1-2-6(4-3-5)8(10)12;1-10-8-4-2-7(6-9)3-5-8;1-2-4-5-3-1/h5-36H,1-4H3;5-28,49,52H,1-4H3;1-24,45,48-52H;1-4H;2-6H,1H2;1-5H/q+2;;;;+1;/b;45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: RDXHZGZDIAFZAL-XSHVNCDASA-N
• XLogP: 35.59
• TPSA: 431.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2827.95
LogP ≤ 5	35.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

The IUPAC name of benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol (CID 158457321) is benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol.

What is the SMILES notation for benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

The canonical SMILES for benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is C=[O+]c1ccc(C=O)cc1.COC(=O)c1ccc(C(=O)Oc2ccc(C3=C4C=CC5=[N+]4C46n7c(ccc73)C(c3ccc(C)cc3)=C3C=CC(=[N+]34)C(c3ccc(C)cc3)=c3ccc(n36)=C5c3ccc(OC(=O)c4ccc(C(=O)OC)cc4)cc3)cc2)cc1.COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=C(Cl)c1ccc(C(=O)Cl)cc1.Oc1ccc(-c2c3nc(c(-c4ccc(O)cc4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.c1cc[nH]c1.

What is the InChIKey of benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

The InChIKey is RDXHZGZDIAFZAL-XSHVNCDASA-N. The full InChI is InChI=1S/C65H44N4O8.C48H38N4O4.C44H30N4O4.C8H4Cl2O2.C8H7O2.C4H5N/c1-37-5-9-39(10-6-37)57-49-29-30-50-58(40-11-7-38(2)8-12-40)52-32-34-54-60(42-23-27-48(28-24-42)77-64(73)46-19-15-44(16-20-46)62(71)75-4)56-36-35-55-59(53-33-31-51(57)67(53)65(66(49)50,68(52)54)69(55)56)41-21-25-47(26-22-41)76-63(72)45-17-13-43(14-18-45)61(70)74-3;1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;49-29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(50)12-4-26)37-21-23-39(47-37)44(28-7-15-32(52)16-8-28)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(51)14-6-27;9-7(11)5-1-2-6(4-3-5)8(10)12;1-10-8-4-2-7(6-9)3-5-8;1-2-4-5-3-1/h5-36H,1-4H3;5-28,49,52H,1-4H3;1-24,45,48-52H;1-4H;2-6H,1H2;1-5H/q+2;;;;+1;/b;45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;.

What are the key properties of benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol?

benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 2827.95 g/mol, XLogP of 35.59, 26 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,4-dicarbonyl chloride;(4-formylphenyl)-methylideneoxidanium;4-O-[4-[24-[4-(4-methoxycarbonylbenzoyl)oxyphenyl]-12,17-bis(4-methylphenyl)-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-7-yl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate;1H-pyrrole;5,10,15,20-tetrakis(4-methoxyphenyl)-21,23-dihydroporphyrin;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 158457321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).