5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene

C65H81BN2 — CID 174113637

About 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene

5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene (PubChem CID 174113637) has the molecular formula C65H81BN2 and a molecular weight of 901.19 g/mol. Its IUPAC name is 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene.

Molecular Properties

• Compound Name: 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene
• PubChem CID: 174113637
• Molecular Formula: C65H81BN2
• Molecular Weight: 901.19 g/mol
• Exact Mass: 900.65
• IUPAC Name: 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene
• SMILES: CC(C)c1cc2c3c4c1c1cc5c(cc1n4-c1cc4c(cc1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1-2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C65H81BN2/c1-37(2)39-30-41-40-31-45-49(64(15,16)27-23-60(45,7)8)35-53(40)68(38-19-20-43-44(29-38)59(5,6)22-21-58(43,3)4)66-51-33-47-50(65(17,18)28-25-62(47,11)12)36-54(51)67-52-34-48-46(61(9,10)24-26-63(48,13)14)32-42(52)55(39)57(67)56(41)66/h19-20,29-37H,21-28H2,1-18H3
• InChIKey: MIVSGHDCYIDBKL-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.19
LogP ≤ 5	16.54
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 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene?

The IUPAC name of 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene (CID 174113637) is 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene.

What is the SMILES notation for 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene?

The canonical SMILES for 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene is CC(C)c1cc2c3c4c1c1cc5c(cc1n4-c1cc4c(cc1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1-2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C.

What is the InChIKey of 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene?

The InChIKey is MIVSGHDCYIDBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H81BN2/c1-37(2)39-30-41-40-31-45-49(64(15,16)27-23-60(45,7)8)35-53(40)68(38-19-20-43-44(29-38)59(5,6)22-21-58(43,3)4)66-51-33-47-50(65(17,18)28-25-62(47,11)12)36-54(51)67-52-34-48-46(61(9,10)24-26-63(48,13)14)32-42(52)55(39)57(67)56(41)66/h19-20,29-37H,21-28H2,1-18H3.

What are the key properties of 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene?

5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene has a molecular weight of 901.19 g/mol, XLogP of 16.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8,16,16,19,19,28,28,31,31-dodecamethyl-37-propan-2-yl-24-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,24-diaza-23-boradecacyclo[21.14.2.02,11.04,9.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(37),2,4(9),10,13,15(20),21,25,27(32),33,35,38-dodecaene is sourced from PubChem (CID 174113637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).