2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde

C70H57N11O6S4 — CID 123151822

About 2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde

2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde (PubChem CID 123151822) has the molecular formula C70H57N11O6S4 and a molecular weight of 1276.56 g/mol. Its IUPAC name is 2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde.

Molecular Properties

• Compound Name: 2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde
• PubChem CID: 123151822
• Molecular Formula: C70H57N11O6S4
• Molecular Weight: 1276.56 g/mol
• Exact Mass: 1275.34
• IUPAC Name: 2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde
• SMILES: COC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3nccs3)c3ccc([nH]3)C(c3ccc(C(=O)OC)cc3)=c3ccc([nH]3)=C(c3nccs3)c3ccc2[nH]3)cc1.Cc1ccc(C=O)cc1.O=Cc1nccs1.c1c[nH]c(C(c2ccc[nH]2)c2nccs2)c1.c1cc[nH]c1
• InChI: InChI=1S/C42H30N6O4S2.C12H11N3S.C8H8O.C4H3NOS.C4H5N/c1-51-41(49)25-7-3-23(4-8-25)35-27-11-15-31(45-27)37(39-43-19-21-53-39)33-17-13-29(47-33)36(24-5-9-26(10-6-24)42(50)52-2)30-14-18-34(48-30)38(40-44-20-22-54-40)32-16-12-28(35)46-32;1-3-9(13-5-1)11(10-4-2-6-14-10)12-15-7-8-16-12;1-7-2-4-8(6-9)5-3-7;6-3-4-5-1-2-7-4;1-2-4-5-3-1/h3-22,45-48H,1-2H3;1-8,11,13-14H;2-6H,1H3;1-3H;1-5H
• InChIKey: UGMBDPAAQWXAAF-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 248.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1276.56
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde?

The IUPAC name of 2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde (CID 123151822) is 2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde.

What is the SMILES notation for 2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde?

The canonical SMILES for 2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde is COC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3nccs3)c3ccc([nH]3)C(c3ccc(C(=O)OC)cc3)=c3ccc([nH]3)=C(c3nccs3)c3ccc2[nH]3)cc1.Cc1ccc(C=O)cc1.O=Cc1nccs1.c1c[nH]c(C(c2ccc[nH]2)c2nccs2)c1.c1cc[nH]c1.

What is the InChIKey of 2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde?

The InChIKey is UGMBDPAAQWXAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N6O4S2.C12H11N3S.C8H8O.C4H3NOS.C4H5N/c1-51-41(49)25-7-3-23(4-8-25)35-27-11-15-31(45-27)37(39-43-19-21-53-39)33-17-13-29(47-33)36(24-5-9-26(10-6-24)42(50)52-2)30-14-18-34(48-30)38(40-44-20-22-54-40)32-16-12-28(35)46-32;1-3-9(13-5-1)11(10-4-2-6-14-10)12-15-7-8-16-12;1-7-2-4-8(6-9)5-3-7;6-3-4-5-1-2-7-4;1-2-4-5-3-1/h3-22,45-48H,1-2H3;1-8,11,13-14H;2-6H,1H3;1-3H;1-5H.

What are the key properties of 2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde?

2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde has a molecular weight of 1276.56 g/mol, XLogP of 11.55, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(1H-pyrrol-2-yl)methyl]-1,3-thiazole;4-methylbenzaldehyde;methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate;1H-pyrrole;1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 123151822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).