22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene

C49H43BN2OS — CID 174142024

About 22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene

22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene (PubChem CID 174142024) has the molecular formula C49H43BN2OS and a molecular weight of 718.78 g/mol. Its IUPAC name is 22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene.

Molecular Properties

• Compound Name: 22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene
• PubChem CID: 174142024
• Molecular Formula: C49H43BN2OS
• Molecular Weight: 718.78 g/mol
• Exact Mass: 718.32
• IUPAC Name: 22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene
• SMILES: CCCCc1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc3c(oc4ccccc43)c3c1B2N(c1ccccc1C)c1cc2sc4ccccc4c2cc1-3
• InChI: InChI=1S/C49H43BN2OS/c1-5-6-16-30-24-36-46-37(25-30)50-45-40(51(46)49(4)23-14-13-22-48(36,49)3)27-34-31-17-8-11-20-41(31)53-47(34)44(45)35-26-33-32-18-9-12-21-42(32)54-43(33)28-39(35)52(50)38-19-10-7-15-29(38)2/h7-12,15,17-21,24-28H,5-6,13-14,16,22-23H2,1-4H3
• InChIKey: PLYXNFLFYMSEPP-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.78
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene?

The IUPAC name of 22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene (CID 174142024) is 22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene.

What is the SMILES notation for 22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene?

The canonical SMILES for 22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene is CCCCc1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc3c(oc4ccccc43)c3c1B2N(c1ccccc1C)c1cc2sc4ccccc4c2cc1-3.

What is the InChIKey of 22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene?

The InChIKey is PLYXNFLFYMSEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43BN2OS/c1-5-6-16-30-24-36-46-37(25-30)50-45-40(51(46)49(4)23-14-13-22-48(36,49)3)27-34-31-17-8-11-20-41(31)53-47(34)44(45)35-26-33-32-18-9-12-21-42(32)54-43(33)28-39(35)52(50)38-19-10-7-15-29(38)2/h7-12,15,17-21,24-28H,5-6,13-14,16,22-23H2,1-4H3.

What are the key properties of 22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene?

22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene has a molecular weight of 718.78 g/mol, XLogP of 12.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-butyl-14,19-dimethyl-26-(2-methylphenyl)-3-oxa-30-thia-13,26-diaza-25-boraundecacyclo[23.14.1.113,20.02,10.04,9.012,40.014,19.027,39.029,37.031,36.024,41]hentetraconta-1,4,6,8,10,12(40),20(41),21,23,27(39),28,31,33,35,37-pentadecaene is sourced from PubChem (CID 174142024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).