11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene

C68H50N8O3 — CID 122391873

About 11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene

11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene (PubChem CID 122391873) has the molecular formula C68H50N8O3 and a molecular weight of 1027.20 g/mol. Its IUPAC name is 11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene.

Molecular Properties

• Compound Name: 11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
• PubChem CID: 122391873
• Molecular Formula: C68H50N8O3
• Molecular Weight: 1027.20 g/mol
• Exact Mass: 1026.40
• IUPAC Name: 11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
• SMILES: COc1ccc(C(c2ccc(-c3c4ccc(cc5nc(c6ccc([nH]6)c(-c6ccc(C)cc6)c6ccc3o6)C=C5)[nH]4)[nH]2)c2ccc(-c3c4ccc(cc5nc(c6ccc([nH]6)c(-c6ccc(C)cc6)c6ccc3o6)C=C5)[nH]4)[nH]2)cc1
• InChI: InChI=1S/C68H50N8O3/c1-38-4-8-41(9-5-38)65-54-26-24-50(73-54)48-20-14-43(69-48)36-45-16-22-56(71-45)67(62-34-32-60(65)78-62)58-30-28-52(75-58)64(40-12-18-47(77-3)19-13-40)53-29-31-59(76-53)68-57-23-17-46(72-57)37-44-15-21-49(70-44)51-25-27-55(74-51)66(61-33-35-63(68)79-61)42-10-6-39(2)7-11-42/h4-37,64,71-76H,1-3H3/b43-36-,44-37-,45-36-,46-37-,50-48-,51-49-,65-54-,65-60-,66-55-,66-61-,67-56-,67-62+,68-57-,68-63+
• InChIKey: GVHFTZPLRMWKRX-LQEZGWEBSA-N
• XLogP: 17.36
• TPSA: 156.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.20
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene?

The IUPAC name of 11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene (CID 122391873) is 11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene.

What is the SMILES notation for 11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene?

The canonical SMILES for 11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene is COc1ccc(C(c2ccc(-c3c4ccc(cc5nc(c6ccc([nH]6)c(-c6ccc(C)cc6)c6ccc3o6)C=C5)[nH]4)[nH]2)c2ccc(-c3c4ccc(cc5nc(c6ccc([nH]6)c(-c6ccc(C)cc6)c6ccc3o6)C=C5)[nH]4)[nH]2)cc1.

What is the InChIKey of 11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene?

The InChIKey is GVHFTZPLRMWKRX-LQEZGWEBSA-N. The full InChI is InChI=1S/C68H50N8O3/c1-38-4-8-41(9-5-38)65-54-26-24-50(73-54)48-20-14-43(69-48)36-45-16-22-56(71-45)67(62-34-32-60(65)78-62)58-30-28-52(75-58)64(40-12-18-47(77-3)19-13-40)53-29-31-59(76-53)68-57-23-17-46(72-57)37-44-15-21-49(70-44)51-25-27-55(74-51)66(61-33-35-63(68)79-61)42-10-6-39(2)7-11-42/h4-37,64,71-76H,1-3H3/b43-36-,44-37-,45-36-,46-37-,50-48-,51-49-,65-54-,65-60-,66-55-,66-61-,67-56-,67-62+,68-57-,68-63+.

What are the key properties of 11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene?

11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene has a molecular weight of 1027.20 g/mol, XLogP of 17.36, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[5-[(4-methoxyphenyl)-[5-[16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaen-11-yl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-16-(4-methylphenyl)-21-oxa-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene is sourced from PubChem (CID 122391873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).