3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene

C59H57BN2 — CID 174016558

About 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene

3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene (PubChem CID 174016558) has the molecular formula C59H57BN2 and a molecular weight of 804.93 g/mol. Its IUPAC name is 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene.

Molecular Properties

• Compound Name: 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene
• PubChem CID: 174016558
• Molecular Formula: C59H57BN2
• Molecular Weight: 804.93 g/mol
• Exact Mass: 804.46
• IUPAC Name: 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3C4=C(B5c6c(cc7ccccc7c63)-c3cccc6c7cc8ccccc8cc7n5c36)C(C)(C)c3cc5c(cc34)C(C)(C)CCC5(C)C)ccc21
• InChI: InChI=1S/C59H57BN2/c1-55(2)24-25-56(3,4)46-31-37(22-23-44(46)55)61-52-38-19-14-13-18-36(38)29-42-40-21-15-20-39-41-28-34-16-11-12-17-35(34)30-49(41)62(51(39)40)60(50(42)52)54-53(61)43-32-47-48(33-45(43)59(54,9)10)58(7,8)27-26-57(47,5)6/h11-23,28-33H,24-27H2,1-10H3
• InChIKey: GWORMPOSFYYMHC-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.93
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene?

The IUPAC name of 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene (CID 174016558) is 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene.

What is the SMILES notation for 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene?

The canonical SMILES for 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene is CC1(C)CCC(C)(C)c2cc(N3C4=C(B5c6c(cc7ccccc7c63)-c3cccc6c7cc8ccccc8cc7n5c36)C(C)(C)c3cc5c(cc34)C(C)(C)CCC5(C)C)ccc21.

What is the InChIKey of 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene?

The InChIKey is GWORMPOSFYYMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57BN2/c1-55(2)24-25-56(3,4)46-31-37(22-23-44(46)55)61-52-38-19-14-13-18-36(38)29-42-40-21-15-20-39-41-28-34-16-11-12-17-35(34)30-49(41)62(51(39)40)60(50(42)52)54-53(61)43-32-47-48(33-45(43)59(54,9)10)58(7,8)27-26-57(47,5)6/h11-23,28-33H,24-27H2,1-10H3.

What are the key properties of 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene?

3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene has a molecular weight of 804.93 g/mol, XLogP of 14.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene is sourced from PubChem (CID 174016558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).