diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate

C84H70N4O16 — CID 102371888

About diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate

diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate (PubChem CID 102371888) has the molecular formula C84H70N4O16 and a molecular weight of 1391.50 g/mol. Its IUPAC name is diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate
• PubChem CID: 102371888
• Molecular Formula: C84H70N4O16
• Molecular Weight: 1391.50 g/mol
• Exact Mass: 1390.48
• IUPAC Name: diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate
• SMILES: CCOC(=O)c1cc(C(=O)OCC)c2ccc(-c3c4nc(c(-c5ccc6c(C(=O)OCC)cc(C(=O)OCC)c-6cc5)c5ccc([nH]5)c(-c5ccc6c(C(=O)OCC)cc(C(=O)OCC)c-6cc5)c5nc(c(-c6ccc7c(C(=O)OCC)cc(C(=O)OCC)c-7cc6)c6ccc3[nH]6)C=C5)C=C4)ccc1-2
• InChI: InChI=1S/C84H70N4O16/c1-9-97-77(89)57-41-58(78(90)98-10-2)50-26-18-45(17-25-49(50)57)73-65-33-35-67(85-65)74(46-19-27-51-52(28-20-46)60(80(92)100-12-4)42-59(51)79(91)99-11-3)69-37-39-71(87-69)76(48-23-31-55-56(32-24-48)64(84(96)104-16-8)44-63(55)83(95)103-15-7)72-40-38-70(88-72)75(68-36-34-66(73)86-68)47-21-29-53-54(30-22-47)62(82(94)102-14-6)43-61(53)81(93)101-13-5/h17-44,85,88H,9-16H2,1-8H3/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-
• InChIKey: LDOMQGZAGKGBGZ-HTTNFVRMSA-N
• XLogP: 17.16
• TPSA: 267.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.50
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate?

The IUPAC name of diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate (CID 102371888) is diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate.

What is the SMILES notation for diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate?

The canonical SMILES for diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)c2ccc(-c3c4nc(c(-c5ccc6c(C(=O)OCC)cc(C(=O)OCC)c-6cc5)c5ccc([nH]5)c(-c5ccc6c(C(=O)OCC)cc(C(=O)OCC)c-6cc5)c5nc(c(-c6ccc7c(C(=O)OCC)cc(C(=O)OCC)c-7cc6)c6ccc3[nH]6)C=C5)C=C4)ccc1-2.

What is the InChIKey of diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate?

The InChIKey is LDOMQGZAGKGBGZ-HTTNFVRMSA-N. The full InChI is InChI=1S/C84H70N4O16/c1-9-97-77(89)57-41-58(78(90)98-10-2)50-26-18-45(17-25-49(50)57)73-65-33-35-67(85-65)74(46-19-27-51-52(28-20-46)60(80(92)100-12-4)42-59(51)79(91)99-11-3)69-37-39-71(87-69)76(48-23-31-55-56(32-24-48)64(84(96)104-16-8)44-63(55)83(95)103-15-7)72-40-38-70(88-72)75(68-36-34-66(73)86-68)47-21-29-53-54(30-22-47)62(82(94)102-14-6)43-61(53)81(93)101-13-5/h17-44,85,88H,9-16H2,1-8H3/b73-65-,73-66-,74-67-,74-69-,75-68-,75-70-,76-71-,76-72-.

What are the key properties of diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate?

diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate has a molecular weight of 1391.50 g/mol, XLogP of 17.16, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate is sourced from PubChem (CID 102371888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).