37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene

C61H51BN2OS — CID 174128681

About 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene

37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene (PubChem CID 174128681) has the molecular formula C61H51BN2OS and a molecular weight of 870.97 g/mol. Its IUPAC name is 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene.

Molecular Properties

• Compound Name: 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene
• PubChem CID: 174128681
• Molecular Formula: C61H51BN2OS
• Molecular Weight: 870.97 g/mol
• Exact Mass: 870.38
• IUPAC Name: 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4c(cc5c(sc6ccccc65)c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4oc5ccccc5c43)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1
• InChI: InChI=1S/C61H51BN2OS/c1-59(2,3)37-26-29-39(30-27-37)64-51-35-49-44(40-20-12-15-23-48(40)61(49,7)8)33-45(51)46-34-47-41-21-14-17-25-53(41)66-57(47)56-54(46)62(64)55-42-22-13-16-24-52(42)65-58(55)63(56)50-31-28-38(60(4,5)6)32-43(50)36-18-10-9-11-19-36/h9-35H,1-8H3
• InChIKey: QPLGSYUEOAZPFQ-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.97
LogP ≤ 5	16.08
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 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene?

The IUPAC name of 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene (CID 174128681) is 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene.

What is the SMILES notation for 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene?

The canonical SMILES for 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene is CC(C)(C)c1ccc(N2B3c4c(cc5c(sc6ccccc65)c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4oc5ccccc5c43)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1.

What is the InChIKey of 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene?

The InChIKey is QPLGSYUEOAZPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H51BN2OS/c1-59(2,3)37-26-29-39(30-27-37)64-51-35-49-44(40-20-12-15-23-48(40)61(49,7)8)33-45(51)46-34-47-41-21-14-17-25-53(41)66-57(47)56-54(46)62(64)55-42-22-13-16-24-52(42)65-58(55)63(56)50-31-28-38(60(4,5)6)32-43(50)36-18-10-9-11-19-36/h9-35H,1-8H3.

What are the key properties of 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene?

37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene has a molecular weight of 870.97 g/mol, XLogP of 16.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 37-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-33,33-dimethyl-9-oxa-14-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.03,8.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),3,5,7,12,15,17,19,21,23(38),24(36),25,27,29,31,34-hexadecaene is sourced from PubChem (CID 174128681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).