24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene

C51H33BN2OS — CID 177096889

About 24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene

24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene (PubChem CID 177096889) has the molecular formula C51H33BN2OS and a molecular weight of 732.72 g/mol. Its IUPAC name is 24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene.

Molecular Properties

• Compound Name: 24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene
• PubChem CID: 177096889
• Molecular Formula: C51H33BN2OS
• Molecular Weight: 732.72 g/mol
• Exact Mass: 732.24
• IUPAC Name: 24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2c4oc5ccccc5c4cc4c2n3B2c3c(csc3-4)N(c3ccc4ccccc4c3)c3ccc4ccccc4c32)c(C)c1
• InChI: InChI=1S/C51H33BN2OS/c1-28-22-29(2)45(30(3)23-28)34-18-20-41-39(25-34)46-49-40(26-38-37-14-8-9-15-44(37)55-50(38)46)51-48-43(27-56-51)53(35-19-16-31-10-4-5-12-33(31)24-35)42-21-17-32-11-6-7-13-36(32)47(42)52(48)54(41)49/h4-27H,1-3H3
• InChIKey: STPLDLHMOYGXSX-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.72
LogP ≤ 5	13.07
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 24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene?

The IUPAC name of 24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene (CID 177096889) is 24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene.

What is the SMILES notation for 24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene?

The canonical SMILES for 24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene is Cc1cc(C)c(-c2ccc3c(c2)c2c4oc5ccccc5c4cc4c2n3B2c3c(csc3-4)N(c3ccc4ccccc4c3)c3ccc4ccccc4c32)c(C)c1.

What is the InChIKey of 24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene?

The InChIKey is STPLDLHMOYGXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33BN2OS/c1-28-22-29(2)45(30(3)23-28)34-18-20-41-39(25-34)46-49-40(26-38-37-14-8-9-15-44(37)55-50(38)46)51-48-43(27-56-51)53(35-19-16-31-10-4-5-12-33(31)24-35)42-21-17-32-11-6-7-13-36(32)47(42)52(48)54(41)49/h4-27H,1-3H3.

What are the key properties of 24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene?

24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene has a molecular weight of 732.72 g/mol, XLogP of 13.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-naphthalen-2-yl-5-(2,4,6-trimethylphenyl)-10-oxa-21-thia-1,24-diaza-35-boradecacyclo[17.16.1.120,23.02,7.08,36.09,17.011,16.025,34.028,33.035,37]heptatriaconta-2(7),3,5,8,11,13,15,17,19(36),20(37),22,25(34),26,28,30,32-hexadecaene is sourced from PubChem (CID 177096889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).