11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene

C49H51BN2O4 — CID 171403632

About 11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene

11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene (PubChem CID 171403632) has the molecular formula C49H51BN2O4 and a molecular weight of 742.77 g/mol. Its IUPAC name is 11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene.

Molecular Properties

• Compound Name: 11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene
• PubChem CID: 171403632
• Molecular Formula: C49H51BN2O4
• Molecular Weight: 742.77 g/mol
• Exact Mass: 742.39
• IUPAC Name: 11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1OCO4)c1c(ccc4c1OCO4)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C49H51BN2O4/c1-28-21-38-42-39(22-28)52(36-11-10-12-40-44(36)55-26-53-40)43-34(15-16-41-45(43)56-27-54-41)50(42)35-24-32-33(49(8,9)20-19-48(32,6)7)25-37(35)51(38)29-13-14-30-31(23-29)47(4,5)18-17-46(30,2)3/h10-16,21-25H,17-20,26-27H2,1-9H3
• InChIKey: URMZMQDEBSTJON-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.77
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene?

The IUPAC name of 11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene (CID 171403632) is 11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene.

What is the SMILES notation for 11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene?

The canonical SMILES for 11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene is Cc1cc2c3c(c1)N(c1cccc4c1OCO4)c1c(ccc4c1OCO4)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene?

The InChIKey is URMZMQDEBSTJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51BN2O4/c1-28-21-38-42-39(22-28)52(36-11-10-12-40-44(36)55-26-53-40)43-34(15-16-41-45(43)56-27-54-41)50(42)35-24-32-33(49(8,9)20-19-48(32,6)7)25-37(35)51(38)29-13-14-30-31(23-29)47(4,5)18-17-46(30,2)3/h10-16,21-25H,17-20,26-27H2,1-9H3.

What are the key properties of 11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene?

11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene has a molecular weight of 742.77 g/mol, XLogP of 10.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1,3-benzodioxol-4-yl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6,8-dioxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.05,9.012,28.018,27.020,25]octacosa-2(10),3,5(9),12,14,16(28),18,20(25),26-nonaene is sourced from PubChem (CID 171403632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).