18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene

C55H47BN2OS — CID 174132696

About 18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene

18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene (PubChem CID 174132696) has the molecular formula C55H47BN2OS and a molecular weight of 794.87 g/mol. Its IUPAC name is 18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene
• PubChem CID: 174132696
• Molecular Formula: C55H47BN2OS
• Molecular Weight: 794.87 g/mol
• Exact Mass: 794.35
• IUPAC Name: 18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene
• SMILES: CC(C)(C)c1ccc(CN2c3cc(C(C)(C)C)cc4c3B(c3c2ccc2sc5ccccc5c32)n2c3c(cccc3c3oc5ccccc5c32)CC4)c(-c2ccccc2)c1
• InChI: InChI=1S/C55H47BN2OS/c1-54(2,3)37-26-25-36(42(30-37)33-15-8-7-9-16-33)32-57-43-27-28-47-48(40-19-11-13-22-46(40)60-47)50(43)56-49-35(29-38(31-44(49)57)55(4,5)6)24-23-34-17-14-20-41-51(34)58(56)52-39-18-10-12-21-45(39)59-53(41)52/h7-22,25-31H,23-24,32H2,1-6H3
• InChIKey: NTWMTPCAQAQOEJ-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.87
LogP ≤ 5	13.57
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 18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene?

The IUPAC name of 18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene (CID 174132696) is 18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene.

What is the SMILES notation for 18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene?

The canonical SMILES for 18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene is CC(C)(C)c1ccc(CN2c3cc(C(C)(C)C)cc4c3B(c3c2ccc2sc5ccccc5c32)n2c3c(cccc3c3oc5ccccc5c32)CC4)c(-c2ccccc2)c1.

What is the InChIKey of 18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene?

The InChIKey is NTWMTPCAQAQOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47BN2OS/c1-54(2,3)37-26-25-36(42(30-37)33-15-8-7-9-16-33)32-57-43-27-28-47-48(40-19-11-13-22-46(40)60-47)50(43)56-49-35(29-38(31-44(49)57)55(4,5)6)24-23-34-17-14-20-41-51(34)58(56)52-39-18-10-12-21-45(39)59-53(41)52/h7-22,25-31H,23-24,32H2,1-6H3.

What are the key properties of 18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene?

18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene has a molecular weight of 794.87 g/mol, XLogP of 13.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-15-[(4-tert-butyl-2-phenylphenyl)methyl]-29-oxa-10-thia-15,37-diaza-1-boradecacyclo[18.17.1.123,27.02,14.03,11.04,9.016,38.028,36.030,35.037,39]nonatriaconta-2(14),3(11),4,6,8,12,16,18,20(38),23(39),24,26,28(36),30,32,34-hexadecaene is sourced from PubChem (CID 174132696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).