14-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene

C78H101BN2O — CID 167372428

About 14-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene

14-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene (PubChem CID 167372428) has the molecular formula C78H101BN2O and a molecular weight of 1093.49 g/mol. Its IUPAC name is 14-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene.

Molecular Properties

• Compound Name: 14-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene
• PubChem CID: 167372428
• Molecular Formula: C78H101BN2O
• Molecular Weight: 1093.49 g/mol
• Exact Mass: 1092.80
• IUPAC Name: 14-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4c1C(C)(C)CCC4(C)C)B3c1cc3c(cc1N2c1cc2c(cc1-c1cccc4c1C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C78H101BN2O/c1-68(2,3)46-39-60-64-61(40-46)81(58-44-55-53(72(10,11)31-33-74(55,14)15)42-49(58)48-25-24-26-51-62(48)76(18,19)36-35-70(51,6)7)59-45-56-54(73(12,13)32-34-75(56,16)17)43-57(59)79(64)67-65(63-66(82-67)78(22,23)38-37-77(63,20)21)80(60)47-27-28-50-52(41-47)71(8,9)30-29-69(50,4)5/h24-28,39-45H,29-38H2,1-23H3
• InChIKey: ZHSORHNSNJSGNR-UHFFFAOYSA-N
• XLogP: 20.07
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.49
LogP ≤ 5	20.07
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-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene?

The IUPAC name of 14-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene (CID 167372428) is 14-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene.

What is the SMILES notation for 14-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene?

The canonical SMILES for 14-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene is CC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4c1C(C)(C)CCC4(C)C)B3c1cc3c(cc1N2c1cc2c(cc1-c1cccc4c1C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 14-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene?

The InChIKey is ZHSORHNSNJSGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H101BN2O/c1-68(2,3)46-39-60-64-61(40-46)81(58-44-55-53(72(10,11)31-33-74(55,14)15)42-49(58)48-25-24-26-51-62(48)76(18,19)36-35-70(51,6)7)59-45-56-54(73(12,13)32-34-75(56,16)17)43-57(59)79(64)67-65(63-66(82-67)78(22,23)38-37-77(63,20)21)80(60)47-27-28-50-52(41-47)71(8,9)30-29-69(50,4)5/h24-28,39-45H,29-38H2,1-23H3.

What are the key properties of 14-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene?

14-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene has a molecular weight of 1093.49 g/mol, XLogP of 20.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-5,5,8,8,21,21,24,24-octamethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-17-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(28),13,15,18,20(25),26-octaene is sourced from PubChem (CID 167372428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).