26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene

C52H35BN2OS2 — CID 174126842

About 26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene

26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene (PubChem CID 174126842) has the molecular formula C52H35BN2OS2 and a molecular weight of 778.81 g/mol. Its IUPAC name is 26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene.

Molecular Properties

• Compound Name: 26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene
• PubChem CID: 174126842
• Molecular Formula: C52H35BN2OS2
• Molecular Weight: 778.81 g/mol
• Exact Mass: 778.23
• IUPAC Name: 26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6ccccc6c52)-c2cccc5c6c7ccccc7oc6n3c25)Sc2ccccc2S4)c(-c2ccccc2)c1
• InChI: InChI=1S/C52H35BN2OS2/c1-52(2,3)32-24-25-40(37(27-32)30-14-5-4-6-15-30)54-41-29-46-45(57-43-22-11-12-23-44(43)58-46)28-39(41)53-48-38(26-31-16-7-8-17-33(31)50(48)54)34-19-13-20-36-47-35-18-9-10-21-42(35)56-51(47)55(53)49(34)36/h4-29H,1-3H3
• InChIKey: LNYDHCMOUIPHDO-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.81
LogP ≤ 5	13.69
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 26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene?

The IUPAC name of 26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene (CID 174126842) is 26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene.

What is the SMILES notation for 26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene?

The canonical SMILES for 26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6ccccc6c52)-c2cccc5c6c7ccccc7oc6n3c25)Sc2ccccc2S4)c(-c2ccccc2)c1.

What is the InChIKey of 26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene?

The InChIKey is LNYDHCMOUIPHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35BN2OS2/c1-52(2,3)32-24-25-40(37(27-32)30-14-5-4-6-15-30)54-41-29-46-45(57-43-22-11-12-23-44(43)58-46)28-39(41)53-48-38(26-31-16-7-8-17-33(31)50(48)54)34-19-13-20-36-47-35-18-9-10-21-42(35)56-51(47)55(53)49(34)36/h4-29H,1-3H3.

What are the key properties of 26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene?

26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene has a molecular weight of 778.81 g/mol, XLogP of 13.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(4-tert-butyl-2-phenylphenyl)-4-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.05,10.017,41.019,24.027,40.029,38.031,36.016,42]dotetraconta-3(11),5,7,9,12(42),13,15,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene is sourced from PubChem (CID 174126842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).