11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene

C48H33BN2S3 — CID 174129643

About 11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene

11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene (PubChem CID 174129643) has the molecular formula C48H33BN2S3 and a molecular weight of 744.82 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene
• PubChem CID: 174129643
• Molecular Formula: C48H33BN2S3
• Molecular Weight: 744.82 g/mol
• Exact Mass: 744.19
• IUPAC Name: 11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(sc5ccccc54)c4c3B(c3c2sc2ccccc32)N2c3ccccc3Sc3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C48H33BN2S3/c1-48(2,3)29-24-25-35(33(26-29)28-14-5-4-6-15-28)50-37-27-34-30-16-7-10-20-38(30)53-46(34)42-32-18-13-23-41-45(32)51(36-19-9-12-22-40(36)52-41)49(44(37)42)43-31-17-8-11-21-39(31)54-47(43)50/h4-27H,1-3H3
• InChIKey: AKCZVEKEBBTXFL-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 6.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.82
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene?

The IUPAC name of 11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene (CID 174129643) is 11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene.

What is the SMILES notation for 11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene?

The canonical SMILES for 11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene is CC(C)(C)c1ccc(N2c3cc4c(sc5ccccc54)c4c3B(c3c2sc2ccccc32)N2c3ccccc3Sc3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene?

The InChIKey is AKCZVEKEBBTXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33BN2S3/c1-48(2,3)29-24-25-35(33(26-29)28-14-5-4-6-15-28)50-37-27-34-30-16-7-10-20-38(30)53-46(34)42-32-18-13-23-41-45(32)51(36-19-9-12-22-40(36)52-41)49(44(37)42)43-31-17-8-11-21-39(31)54-47(43)50/h4-27H,1-3H3.

What are the key properties of 11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene?

11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene has a molecular weight of 744.82 g/mol, XLogP of 13.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butyl-2-phenylphenyl)-9,21,29-trithia-11,36-diaza-1-boradecacyclo[21.13.1.124,28.02,10.03,8.012,37.014,22.015,20.030,35.036,38]octatriaconta-2(10),3,5,7,12(37),13,15,17,19,22,24(38),25,27,30,32,34-hexadecaene is sourced from PubChem (CID 174129643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).