25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene

C60H47BN2OS2 — CID 174120967

About 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene

25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene (PubChem CID 174120967) has the molecular formula C60H47BN2OS2 and a molecular weight of 887.00 g/mol. Its IUPAC name is 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene.

Molecular Properties

• Compound Name: 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene
• PubChem CID: 174120967
• Molecular Formula: C60H47BN2OS2
• Molecular Weight: 887.00 g/mol
• Exact Mass: 886.32
• IUPAC Name: 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5cc6c(cc5c5c7c(sc8ccccc87)c(c3c54)-c3cc4sc5ccccc5c4cc32)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C60H47BN2OS2/c1-58(2,3)32-20-22-33(23-21-32)63-45-28-38-35-15-9-12-18-49(35)65-51(38)29-40(45)54-55-56-52(53-36-16-10-13-19-50(36)66-57(53)54)39-26-41-42(60(6,7)25-24-59(41,4)5)30-44(39)62(56)46-27-37-34-14-8-11-17-47(34)64-48(37)31-43(46)61(55)63/h8-23,26-31H,24-25H2,1-7H3
• InChIKey: UKGKPZARHHQQFM-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.00
LogP ≤ 5	16.30
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-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene?

The IUPAC name of 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene (CID 174120967) is 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene.

What is the SMILES notation for 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene?

The canonical SMILES for 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5oc6ccccc6c5cc4-n4c5cc6c(cc5c5c7c(sc8ccccc87)c(c3c54)-c3cc4sc5ccccc5c4cc32)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene?

The InChIKey is UKGKPZARHHQQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47BN2OS2/c1-58(2,3)32-20-22-33(23-21-32)63-45-28-38-35-15-9-12-18-49(35)65-51(38)29-40(45)54-55-56-52(53-36-16-10-13-19-50(36)66-57(53)54)39-26-41-42(60(6,7)25-24-59(41,4)5)30-44(39)62(56)46-27-37-34-14-8-11-17-47(34)64-48(37)31-43(46)61(55)63/h8-23,26-31H,24-25H2,1-7H3.

What are the key properties of 25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene?

25-(4-tert-butylphenyl)-44,44,47,47-tetramethyl-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene has a molecular weight of 887.00 g/mol, XLogP of 16.30, 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-30-oxa-9,15-dithia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12(24),13,16,18,20,22,27,29(37),31,33,35,38,41,43(48),49-henicosaene is sourced from PubChem (CID 174120967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).