18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine

C93H108BN3O — CID 174044615

About 18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine

18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine (PubChem CID 174044615) has the molecular formula C93H108BN3O and a molecular weight of 1294.72 g/mol. Its IUPAC name is 18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine
• PubChem CID: 174044615
• Molecular Formula: C93H108BN3O
• Molecular Weight: 1294.72 g/mol
• Exact Mass: 1293.86
• IUPAC Name: 18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine
• SMILES: CC(C)(C)c1ccc2c(c1)-c1cccc(c1)C1(C)CCC(C)(C)c3cc4c(cc31)N2c1cc(N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc2c1B4c1oc3cc4c(cc3c1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C93H108BN3O/c1-83(2,3)56-26-33-75-62(45-56)55-24-23-25-57(44-55)93(22)43-42-92(20,21)71-52-74-76(53-73(71)93)97(75)78-50-61(95(58-27-30-64-67(46-58)87(10,11)37-34-84(64,4)5)59-28-31-65-68(47-59)88(12,13)38-35-85(65,6)7)49-77-80(78)94(74)82-81(63-51-70-72(54-79(63)98-82)91(18,19)41-40-90(70,16)17)96(77)60-29-32-66-69(48-60)89(14,15)39-36-86(66,8)9/h23-33,44-54H,34-43H2,1-22H3
• InChIKey: MDAGWQFXZAUAEV-UHFFFAOYSA-N
• XLogP: 24.04
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1294.72
LogP ≤ 5	24.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine?

The IUPAC name of 18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine (CID 174044615) is 18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine.

What is the SMILES notation for 18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine?

The canonical SMILES for 18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine is CC(C)(C)c1ccc2c(c1)-c1cccc(c1)C1(C)CCC(C)(C)c3cc4c(cc31)N2c1cc(N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc2c1B4c1oc3cc4c(cc3c1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine?

The InChIKey is MDAGWQFXZAUAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H108BN3O/c1-83(2,3)56-26-33-75-62(45-56)55-24-23-25-57(44-55)93(22)43-42-92(20,21)71-52-74-76(53-73(71)93)97(75)78-50-61(95(58-27-30-64-67(46-58)87(10,11)37-34-84(64,4)5)59-28-31-65-68(47-59)88(12,13)38-35-85(65,6)7)49-77-80(78)94(74)82-81(63-51-70-72(54-79(63)98-82)91(18,19)41-40-90(70,16)17)96(77)60-29-32-66-69(48-60)89(14,15)39-36-86(66,8)9/h23-33,44-54H,34-43H2,1-22H3.

What are the key properties of 18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine?

18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine has a molecular weight of 1294.72 g/mol, XLogP of 24.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-7,7,10,33,33,36,36-heptamethyl-N,N,28-tris(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-40-oxa-22,28-diaza-1-boraundecacyclo[21.18.1.12,6.111,15.03,22.05,10.016,21.027,42.029,41.030,39.032,37]tetratetraconta-2(44),3,5,11,13,15(43),16(21),17,19,23,25,27(42),29(41),30,32(37),38-hexadecaen-25-amine is sourced from PubChem (CID 174044615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).