33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene

C48H32N6O — CID 118186545

About 33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene

33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene (PubChem CID 118186545) has the molecular formula C48H32N6O and a molecular weight of 708.83 g/mol. Its IUPAC name is 33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene.

Molecular Properties

• Compound Name: 33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene
• PubChem CID: 118186545
• Molecular Formula: C48H32N6O
• Molecular Weight: 708.83 g/mol
• Exact Mass: 708.26
• IUPAC Name: 33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene
• SMILES: CC1(C)c2ccccc2-n2c3cc4c5ccccc5n(-c5cnc(-c6ccncc6)nc5)c4cc3n3c4c(cccc4c4cccc1c42)Oc1ccccc1-3
• InChI: InChI=1S/C48H32N6O/c1-48(2)35-14-4-6-17-38(35)53-41-25-34-31-11-3-5-16-37(31)52(30-27-50-47(51-28-30)29-21-23-49-24-22-29)40(34)26-42(41)54-39-18-7-8-19-43(39)55-44-20-10-13-33(46(44)54)32-12-9-15-36(48)45(32)53/h3-28H,1-2H3
• InChIKey: YLBJCFCZAKLMBM-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 62.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.83
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene?

The IUPAC name of 33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene (CID 118186545) is 33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene.

What is the SMILES notation for 33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene?

The canonical SMILES for 33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene is CC1(C)c2ccccc2-n2c3cc4c5ccccc5n(-c5cnc(-c6ccncc6)nc5)c4cc3n3c4c(cccc4c4cccc1c42)Oc1ccccc1-3.

What is the InChIKey of 33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene?

The InChIKey is YLBJCFCZAKLMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N6O/c1-48(2)35-14-4-6-17-38(35)53-41-25-34-31-11-3-5-16-37(31)52(30-27-50-47(51-28-30)29-21-23-49-24-22-29)40(34)26-42(41)54-39-18-7-8-19-43(39)55-44-20-10-13-33(46(44)54)32-12-9-15-36(48)45(32)53/h3-28H,1-2H3.

What are the key properties of 33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene?

33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene has a molecular weight of 708.83 g/mol, XLogP of 11.55, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 33,33-dimethyl-11-(2-pyridin-4-ylpyrimidin-5-yl)-22-oxa-1,11,15-triazadecacyclo[26.11.1.115,23.02,14.04,12.05,10.016,21.032,40.034,39.027,41]hentetraconta-2(14),3,5,7,9,12,16,18,20,23,25,27(41),28(40),29,31,34,36,38-octadecaene is sourced from PubChem (CID 118186545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).