17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene

C69H57BN2O — CID 174131096

About 17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene

17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene (PubChem CID 174131096) has the molecular formula C69H57BN2O and a molecular weight of 941.04 g/mol. Its IUPAC name is 17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene.

Molecular Properties

• Compound Name: 17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene
• PubChem CID: 174131096
• Molecular Formula: C69H57BN2O
• Molecular Weight: 941.04 g/mol
• Exact Mass: 940.46
• IUPAC Name: 17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3N3B4c5c(cc6c(oc7ccccc76)c5-c5cccc2c53)-n2c3ccc(C56CC7CC(CC(C7)C5)C6)cc3c3cc(C56CC7CC(CC(C7)C5)C6)cc4c32)cc1
• InChI: InChI=1S/C69H57BN2O/c1-3-12-46(13-4-1)69(47-14-5-2-6-15-47)55-18-8-9-20-59(55)72-64-51(17-11-19-56(64)69)62-63-60(33-54-50-16-7-10-21-61(50)73-66(54)62)71-58-23-22-48(67-34-40-24-41(35-67)26-42(25-40)36-67)30-52(58)53-31-49(32-57(65(53)71)70(63)72)68-37-43-27-44(38-68)29-45(28-43)39-68/h1-23,30-33,40-45H,24-29,34-39H2
• InChIKey: UKNMSDYXWSVMEC-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.04
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene?

The IUPAC name of 17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene (CID 174131096) is 17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene.

What is the SMILES notation for 17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene?

The canonical SMILES for 17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene is c1ccc(C2(c3ccccc3)c3ccccc3N3B4c5c(cc6c(oc7ccccc76)c5-c5cccc2c53)-n2c3ccc(C56CC7CC(CC(C7)C5)C6)cc3c3cc(C56CC7CC(CC(C7)C5)C6)cc4c32)cc1.

What is the InChIKey of 17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene?

The InChIKey is UKNMSDYXWSVMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H57BN2O/c1-3-12-46(13-4-1)69(47-14-5-2-6-15-47)55-18-8-9-20-59(55)72-64-51(17-11-19-56(64)69)62-63-60(33-54-50-16-7-10-21-61(50)73-66(54)62)71-58-23-22-48(67-34-40-24-41(35-67)26-42(25-40)36-67)30-52(58)53-31-49(32-57(65(53)71)70(63)72)68-37-43-27-44(38-68)29-45(28-43)39-68/h1-23,30-33,40-45H,24-29,34-39H2.

What are the key properties of 17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene?

17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene has a molecular weight of 941.04 g/mol, XLogP of 15.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17,22-bis(1-adamantyl)-33,33-diphenyl-3-oxa-13,26-diaza-25-boraundecacyclo[23.13.1.113,20.126,34.02,10.04,9.012,39.014,19.027,32.024,41.038,40]hentetraconta-1,4,6,8,10,12(39),14(19),15,17,20(41),21,23,27,29,31,34,36,38(40)-octadecaene is sourced from PubChem (CID 174131096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).