14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene

C64H83BN2O — CID 167373070

About 14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene

14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene (PubChem CID 167373070) has the molecular formula C64H83BN2O and a molecular weight of 907.19 g/mol. Its IUPAC name is 14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene.

Molecular Properties

• Compound Name: 14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene
• PubChem CID: 167373070
• Molecular Formula: C64H83BN2O
• Molecular Weight: 907.19 g/mol
• Exact Mass: 906.66
• IUPAC Name: 14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene
• SMILES: CCC(C)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4c1C(C)(C)CCC4(C)C)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C64H83BN2O/c1-19-38(2)39-32-50-53-51(33-39)67(41-21-23-43-45(35-41)60(9,10)27-25-58(43,5)6)54-52-55(64(17,18)31-30-63(52,15)16)68-56(54)65(53)48-36-46-47(62(13,14)29-28-61(46,11)12)37-49(48)66(50)40-20-22-42-44(34-40)59(7,8)26-24-57(42,3)4/h20-23,32-38H,19,24-31H2,1-18H3
• InChIKey: VIDFCBBTKYXCBT-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.19
LogP ≤ 5	16.27
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 14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene?

The IUPAC name of 14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene (CID 167373070) is 14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene.

What is the SMILES notation for 14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene?

The canonical SMILES for 14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene is CCC(C)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4c1C(C)(C)CCC4(C)C)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene?

The InChIKey is VIDFCBBTKYXCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H83BN2O/c1-19-38(2)39-32-50-53-51(33-39)67(41-21-23-43-45(35-41)60(9,10)27-25-58(43,5)6)54-52-55(64(17,18)31-30-63(52,15)16)68-56(54)65(53)48-36-46-47(62(13,14)29-28-61(46,11)12)37-49(48)66(50)40-20-22-42-44(34-40)59(7,8)26-24-57(42,3)4/h20-23,32-38H,19,24-31H2,1-18H3.

What are the key properties of 14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene?

14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene has a molecular weight of 907.19 g/mol, XLogP of 16.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-butan-2-yl-5,5,8,8,21,21,24,24-octamethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12,14,16(28),18,20(25),26-octaene is sourced from PubChem (CID 167373070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).