22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene

C60H65BN2O — CID 174123944

About 22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene

22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene (PubChem CID 174123944) has the molecular formula C60H65BN2O and a molecular weight of 841.00 g/mol. Its IUPAC name is 22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene.

Molecular Properties

• Compound Name: 22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene
• PubChem CID: 174123944
• Molecular Formula: C60H65BN2O
• Molecular Weight: 841.00 g/mol
• Exact Mass: 840.52
• IUPAC Name: 22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene
• SMILES: Cc1cc2c(cc1N1c3cc(C(C)(C)C)cc4c3B(c3c1ccc1c3oc3cc5c(cc31)C(C)(C)CCC5(C)C)N1c3ccccc3C(C)(C)c3cccc-4c31)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C60H65BN2O/c1-34-28-42-44(58(9,10)26-24-56(42,5)6)32-48(34)62-47-23-22-37-38-31-43-45(59(11,12)27-25-57(43,7)8)33-50(38)64-54(37)52(47)61-51-39(29-35(30-49(51)62)55(2,3)4)36-18-17-20-41-53(36)63(61)46-21-16-15-19-40(46)60(41,13)14/h15-23,28-33H,24-27H2,1-14H3
• InChIKey: QIKGPIOCBHEZRM-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.00
LogP ≤ 5	15.24
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 22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene?

The IUPAC name of 22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene (CID 174123944) is 22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene.

What is the SMILES notation for 22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene?

The canonical SMILES for 22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene is Cc1cc2c(cc1N1c3cc(C(C)(C)C)cc4c3B(c3c1ccc1c3oc3cc5c(cc31)C(C)(C)CCC5(C)C)N1c3ccccc3C(C)(C)c3cccc-4c31)C(C)(C)CCC2(C)C.

What is the InChIKey of 22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene?

The InChIKey is QIKGPIOCBHEZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H65BN2O/c1-34-28-42-44(58(9,10)26-24-56(42,5)6)32-48(34)62-47-23-22-37-38-31-43-45(59(11,12)27-25-57(43,7)8)33-50(38)64-54(37)52(47)61-51-39(29-35(30-49(51)62)55(2,3)4)36-18-17-20-41-53(36)63(61)46-21-16-15-19-40(46)60(41,13)14/h15-23,28-33H,24-27H2,1-14H3.

What are the key properties of 22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene?

22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene has a molecular weight of 841.00 g/mol, XLogP of 15.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-8,8,11,11,30,30-hexamethyl-19-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-oxa-19,37-diaza-1-boradecacyclo[18.17.1.125,29.02,18.03,15.05,14.07,12.024,38.031,36.037,39]nonatriaconta-2(18),3(15),5,7(12),13,16,20,22,24(38),25(39),26,28,31,33,35-pentadecaene is sourced from PubChem (CID 174123944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).