18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene

C59H49BN2S2 — CID 168794383

About 18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene

18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene (PubChem CID 168794383) has the molecular formula C59H49BN2S2 and a molecular weight of 861.00 g/mol. Its IUPAC name is 18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene.

Molecular Properties

• Compound Name: 18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene
• PubChem CID: 168794383
• Molecular Formula: C59H49BN2S2
• Molecular Weight: 861.00 g/mol
• Exact Mass: 860.34
• IUPAC Name: 18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cccc4c3B(c3sc5cc6c(cc5c32)-c2ccccc2C6(C)C)c2sc3c5ccccc5c5ccccc5c3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C59H49BN2S2/c1-57(2,3)34-24-28-36(29-25-34)61-47-22-15-23-48-51(47)60(55-52(61)44-32-43-40-18-13-14-21-45(40)59(7,8)46(43)33-49(44)63-55)56-53(62(48)37-30-26-35(27-31-37)58(4,5)6)50-41-19-11-9-16-38(41)39-17-10-12-20-42(39)54(50)64-56/h9-33H,1-8H3
• InChIKey: ZIXTXDFQTNXEQZ-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.00
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene?

The IUPAC name of 18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene (CID 168794383) is 18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene.

What is the SMILES notation for 18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene?

The canonical SMILES for 18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene is CC(C)(C)c1ccc(N2c3cccc4c3B(c3sc5cc6c(cc5c32)-c2ccccc2C6(C)C)c2sc3c5ccccc5c5ccccc5c3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene?

The InChIKey is ZIXTXDFQTNXEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49BN2S2/c1-57(2,3)34-24-28-36(29-25-34)61-47-22-15-23-48-51(47)60(55-52(61)44-32-43-40-18-13-14-21-45(40)59(7,8)46(43)33-49(44)63-55)56-53(62(48)37-30-26-35(27-31-37)58(4,5)6)50-41-19-11-9-16-38(41)39-17-10-12-20-42(39)54(50)64-56/h9-33H,1-8H3.

What are the key properties of 18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene?

18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene has a molecular weight of 861.00 g/mol, XLogP of 15.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-3,40-dithia-18,24-diaza-1-boraundecacyclo[21.18.1.02,17.04,16.06,14.08,13.019,42.025,41.026,39.027,32.033,38]dotetraconta-2(17),4,6(14),8,10,12,15,19(42),20,22,25(41),26(39),27,29,31,33,35,37-octadecaene is sourced from PubChem (CID 168794383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).