27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene

C52H39BN2OS — CID 177096843

About 27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene

27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene (PubChem CID 177096843) has the molecular formula C52H39BN2OS and a molecular weight of 750.78 g/mol. Its IUPAC name is 27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene.

Molecular Properties

• Compound Name: 27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene
• PubChem CID: 177096843
• Molecular Formula: C52H39BN2OS
• Molecular Weight: 750.78 g/mol
• Exact Mass: 750.29
• IUPAC Name: 27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene
• SMILES: Cc1cc(C)c(-c2cccc(N3c4cc(-c5c(C)cc(C)cc5C)ccc4B4c5c3csc5-c3cc5oc6ccccc6c5c5c6ccccc6n4c35)c2)c(C)c1
• InChI: InChI=1S/C52H39BN2OS/c1-28-20-30(3)46(31(4)21-28)34-12-11-13-36(24-34)54-42-25-35(47-32(5)22-29(2)23-33(47)6)18-19-40(42)53-50-43(54)27-57-52(50)39-26-45-48(38-15-8-10-17-44(38)56-45)49-37-14-7-9-16-41(37)55(53)51(39)49/h7-27H,1-6H3
• InChIKey: MNRBAGZNEOMOKS-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.78
LogP ≤ 5	13.36
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 27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene?

The IUPAC name of 27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene (CID 177096843) is 27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene.

What is the SMILES notation for 27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene?

The canonical SMILES for 27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene is Cc1cc(C)c(-c2cccc(N3c4cc(-c5c(C)cc(C)cc5C)ccc4B4c5c3csc5-c3cc5oc6ccccc6c5c5c6ccccc6n4c35)c2)c(C)c1.

What is the InChIKey of 27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene?

The InChIKey is MNRBAGZNEOMOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39BN2OS/c1-28-20-30(3)46(31(4)21-28)34-12-11-13-36(24-34)54-42-25-35(47-32(5)22-29(2)23-33(47)6)18-19-40(42)53-50-43(54)27-57-52(50)39-26-45-48(38-15-8-10-17-44(38)56-45)49-37-14-7-9-16-41(37)55(53)51(39)49/h7-27H,1-6H3.

What are the key properties of 27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene?

27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene has a molecular weight of 750.78 g/mol, XLogP of 13.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(2,4,6-trimethylphenyl)-24-[3-(2,4,6-trimethylphenyl)phenyl]-16-oxa-21-thia-1,24-diaza-31-boranonacyclo[17.12.1.120,23.02,7.08,32.09,17.010,15.025,30.031,33]tritriaconta-2,4,6,8(32),9(17),10,12,14,18,20(33),22,25(30),26,28-tetradecaene is sourced from PubChem (CID 177096843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).