29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene

C69H69BN2O — CID 174142298

About 29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene

29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene (PubChem CID 174142298) has the molecular formula C69H69BN2O and a molecular weight of 953.14 g/mol. Its IUPAC name is 29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene.

Molecular Properties

• Compound Name: 29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene
• PubChem CID: 174142298
• Molecular Formula: C69H69BN2O
• Molecular Weight: 953.14 g/mol
• Exact Mass: 952.55
• IUPAC Name: 29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(oc5ccccc54)c4c3B(c3ccc5ccccc5c31)n1c3ccc(C56CC7CC(CC(C7)C5)C6)cc3c3cc(C5(C)CC6CCC(C5)C6C)cc-4c31)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C69H69BN2O/c1-38-24-54-55(67(5,6)23-22-66(54,3)4)32-58(38)71-59-31-52-49-14-10-11-15-60(49)73-65(52)61-53-30-47(68(7)36-44-16-17-45(37-68)39(44)2)29-51-50-28-46(69-33-40-25-41(34-69)27-42(26-40)35-69)19-21-57(50)72(63(51)53)70(62(59)61)56-20-18-43-12-8-9-13-48(43)64(56)71/h8-15,18-21,24,28-32,39-42,44-45H,16-17,22-23,25-27,33-37H2,1-7H3
• InChIKey: CXPJECJVGHKIBO-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.14
LogP ≤ 5	17.10
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 29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene?

The IUPAC name of 29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene (CID 174142298) is 29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene.

What is the SMILES notation for 29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene?

The canonical SMILES for 29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene is Cc1cc2c(cc1N1c3cc4c(oc5ccccc54)c4c3B(c3ccc5ccccc5c31)n1c3ccc(C56CC7CC(CC(C7)C5)C6)cc3c3cc(C5(C)CC6CCC(C5)C6C)cc-4c31)C(C)(C)CCC2(C)C.

What is the InChIKey of 29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene?

The InChIKey is CXPJECJVGHKIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H69BN2O/c1-38-24-54-55(67(5,6)23-22-66(54,3)4)32-58(38)71-59-31-52-49-14-10-11-15-60(49)73-65(52)61-53-30-47(68(7)36-44-16-17-45(37-68)39(44)2)29-51-50-28-46(69-33-40-25-41(34-69)27-42(26-40)35-69)19-21-57(50)72(63(51)53)70(62(59)61)56-20-18-43-12-8-9-13-48(43)64(56)71/h8-15,18-21,24,28-32,39-42,44-45H,16-17,22-23,25-27,33-37H2,1-7H3.

What are the key properties of 29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene?

29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene has a molecular weight of 953.14 g/mol, XLogP of 17.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 29-(1-adamantyl)-34-(3,8-dimethyl-3-bicyclo[3.2.1]octanyl)-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.015,20.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14(23),15,17,19,21,26(31),27,29,32(38),33,35-heptadecaene is sourced from PubChem (CID 174142298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).