15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene

C64H75BN2O — CID 163718820

About 15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene

15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene (PubChem CID 163718820) has the molecular formula C64H75BN2O and a molecular weight of 899.13 g/mol. Its IUPAC name is 15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene.

Molecular Properties

• Compound Name: 15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene
• PubChem CID: 163718820
• Molecular Formula: C64H75BN2O
• Molecular Weight: 899.13 g/mol
• Exact Mass: 898.60
• IUPAC Name: 15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene
• SMILES: CCCCC(C)c1cc2c3c(c1)N(c1ccc(C(CC)CCC)cc1)c1c(ccc4oc5ccccc5c14)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C64H75BN2O/c1-13-16-20-40(4)43-35-54-59-55(36-43)67(44-25-23-42(24-26-44)41(15-3)19-14-2)60-51(29-30-57-58(60)46-21-17-18-22-56(46)68-57)65(59)52-38-49-50(64(11,12)34-33-63(49,9)10)39-53(52)66(54)45-27-28-47-48(37-45)62(7,8)32-31-61(47,5)6/h17-18,21-30,35-41H,13-16,19-20,31-34H2,1-12H3
• InChIKey: KPRPNBOIYNRIRV-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.13
LogP ≤ 5	16.95
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 15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene?

The IUPAC name of 15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene (CID 163718820) is 15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene.

What is the SMILES notation for 15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene?

The canonical SMILES for 15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene is CCCCC(C)c1cc2c3c(c1)N(c1ccc(C(CC)CCC)cc1)c1c(ccc4oc5ccccc5c14)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene?

The InChIKey is KPRPNBOIYNRIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H75BN2O/c1-13-16-20-40(4)43-35-54-59-55(36-43)67(44-25-23-42(24-26-44)41(15-3)19-14-2)60-51(29-30-57-58(60)46-21-17-18-22-56(46)68-57)65(59)52-38-49-50(64(11,12)34-33-63(49,9)10)39-53(52)66(54)45-27-28-47-48(37-45)62(7,8)32-31-61(47,5)6/h17-18,21-30,35-41H,13-16,19-20,31-34H2,1-12H3.

What are the key properties of 15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene?

15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene has a molecular weight of 899.13 g/mol, XLogP of 16.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-hexan-2-yl-18-(4-hexan-3-ylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,28.021,26]dotriaconta-2,4(9),10,13,15,17(32),19(31),20(28),21,23,25,29-dodecaene is sourced from PubChem (CID 163718820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).