5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene

C51H45BN2O — CID 174125467

About 5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene

5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene (PubChem CID 174125467) has the molecular formula C51H45BN2O and a molecular weight of 712.75 g/mol. Its IUPAC name is 5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene.

Molecular Properties

• Compound Name: 5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene
• PubChem CID: 174125467
• Molecular Formula: C51H45BN2O
• Molecular Weight: 712.75 g/mol
• Exact Mass: 712.36
• IUPAC Name: 5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3n1c3c-2cccc3c2oc3ccccc3c21)C(C)(C)c1ccccc1-4
• InChI: InChI=1S/C51H45BN2O/c1-28-22-35-31-16-13-17-33-46(31)54(47-32-15-10-12-19-44(32)55-48(33)47)52-40-26-37-34(30-14-9-11-18-36(30)51(37,7)8)25-42(40)53(43(23-28)45(35)52)41-27-39-38(24-29(41)2)49(3,4)20-21-50(39,5)6/h9-19,22-27H,20-21H2,1-8H3
• InChIKey: UDXQUAYZHQGKNW-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.75
LogP ≤ 5	12.23
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 5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene?

The IUPAC name of 5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene (CID 174125467) is 5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene.

What is the SMILES notation for 5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene?

The canonical SMILES for 5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3n1c3c-2cccc3c2oc3ccccc3c21)C(C)(C)c1ccccc1-4.

What is the InChIKey of 5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene?

The InChIKey is UDXQUAYZHQGKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45BN2O/c1-28-22-35-31-16-13-17-33-46(31)54(47-32-15-10-12-19-44(32)55-48(33)47)52-40-26-37-34(30-14-9-11-18-36(30)51(37,7)8)25-42(40)53(43(23-28)45(35)52)41-27-39-38(24-29(41)2)49(3,4)20-21-50(39,5)6/h9-19,22-27H,20-21H2,1-8H3.

What are the key properties of 5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene?

5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene has a molecular weight of 712.75 g/mol, XLogP of 12.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,18-trimethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2,4(12),6,8,10,13,16,18,20(36),21,23,25(37),26(34),28,30,32-hexadecaene is sourced from PubChem (CID 174125467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).