25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene

C60H47BN2S3 — CID 174120901

About 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene

25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene (PubChem CID 174120901) has the molecular formula C60H47BN2S3 and a molecular weight of 903.06 g/mol. Its IUPAC name is 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene.

Molecular Properties

• Compound Name: 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene
• PubChem CID: 174120901
• Molecular Formula: C60H47BN2S3
• Molecular Weight: 903.06 g/mol
• Exact Mass: 902.30
• IUPAC Name: 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6c8c(sc9ccccc98)c(c3c64)-c3cc4c(cc32)sc2ccccc24)C(C)(C)CCC7(C)C)sc2ccccc25)cc1
• InChI: InChI=1S/C60H47BN2S3/c1-58(2,3)32-20-22-33(23-21-32)63-45-30-50-37(34-14-8-11-17-47(34)64-50)26-39(45)54-55-56-52(53-36-16-10-13-19-49(36)66-57(53)54)40-27-41-42(60(6,7)25-24-59(41,4)5)29-44(40)62(56)46-31-51-38(28-43(46)61(55)63)35-15-9-12-18-48(35)65-51/h8-23,26-31H,24-25H2,1-7H3
• InChIKey: VRNLNVMXPCWZPG-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 8.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.06
LogP ≤ 5	16.77
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 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene?

The IUPAC name of 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene (CID 174120901) is 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene.

What is the SMILES notation for 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene?

The canonical SMILES for 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6c8c(sc9ccccc98)c(c3c64)-c3cc4c(cc32)sc2ccccc24)C(C)(C)CCC7(C)C)sc2ccccc25)cc1.

What is the InChIKey of 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene?

The InChIKey is VRNLNVMXPCWZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47BN2S3/c1-58(2,3)32-20-22-33(23-21-32)63-45-30-50-37(34-14-8-11-17-47(34)64-50)26-39(45)54-55-56-52(53-36-16-10-13-19-49(36)66-57(53)54)40-27-41-42(60(6,7)25-24-59(41,4)5)29-44(40)62(56)46-31-51-38(28-43(46)61(55)63)35-15-9-12-18-48(35)65-51/h8-23,26-31H,24-25H2,1-7H3.

What are the key properties of 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene?

25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene has a molecular weight of 903.06 g/mol, XLogP of 16.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-9,21,36-trithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.015,20.027,39.029,37.030,35.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41,43(48),49-henicosaene is sourced from PubChem (CID 174120901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).