6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene

C72H63BN2OS2 — CID 174131048

About 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene

6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene (PubChem CID 174131048) has the molecular formula C72H63BN2OS2 and a molecular weight of 1047.25 g/mol. Its IUPAC name is 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene.

Molecular Properties

• Compound Name: 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene
• PubChem CID: 174131048
• Molecular Formula: C72H63BN2OS2
• Molecular Weight: 1047.25 g/mol
• Exact Mass: 1046.45
• IUPAC Name: 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2c(oc6ccccc62)c5-c2cc(C56CC7CC(CC(C7)C5)C6)cc5c6cc(C78CC9CC(CC(C9)C7)C8)ccc6n3c25)Sc2ccccc2S4)c(-c2ccccc2)c1
• InChI: InChI=1S/C72H63BN2OS2/c1-70(2,3)47-17-19-57(51(27-47)46-11-5-4-6-12-46)74-59-33-65-64(77-62-15-9-10-16-63(62)78-65)32-56(59)73-67-60(74)31-54-50-13-7-8-14-61(50)76-69(54)66(67)55-30-49(72-37-43-24-44(38-72)26-45(25-43)39-72)29-53-52-28-48(18-20-58(52)75(73)68(53)55)71-34-40-21-41(35-71)23-42(22-40)36-71/h4-20,27-33,40-45H,21-26,34-39H2,1-3H3
• InChIKey: CQVWNDLTUGDGAC-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.25
LogP ≤ 5	18.63
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 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene?

The IUPAC name of 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene (CID 174131048) is 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene.

What is the SMILES notation for 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene?

The canonical SMILES for 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2c(oc6ccccc62)c5-c2cc(C56CC7CC(CC(C7)C5)C6)cc5c6cc(C78CC9CC(CC(C9)C7)C8)ccc6n3c25)Sc2ccccc2S4)c(-c2ccccc2)c1.

What is the InChIKey of 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene?

The InChIKey is CQVWNDLTUGDGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H63BN2OS2/c1-70(2,3)47-17-19-57(51(27-47)46-11-5-4-6-12-46)74-59-33-65-64(77-62-15-9-10-16-63(62)78-65)32-56(59)73-67-60(74)31-54-50-13-7-8-14-61(50)76-69(54)66(67)55-30-49(72-37-43-24-44(38-72)26-45(25-43)39-72)29-53-52-28-48(18-20-58(52)75(73)68(53)55)71-34-40-21-41(35-71)23-42(22-40)36-71/h4-20,27-33,40-45H,21-26,34-39H2,1-3H3.

What are the key properties of 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene?

6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene has a molecular weight of 1047.25 g/mol, XLogP of 18.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-bis(1-adamantyl)-26-(4-tert-butyl-2-phenylphenyl)-16-oxa-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,9.03,8.014,41.015,23.017,22.027,40.029,38.031,36.013,42]dotetraconta-3(8),4,6,9(42),10,12,14,17,19,21,23,25(41),27,29(38),31,33,35,39-octadecaene is sourced from PubChem (CID 174131048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).