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-phenyl-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(27),25-heptaene

C70H89BN2O — CID 167385669

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-phenyl-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(27),25-heptaene

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-phenyl-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(27),25-heptaene (PubChem CID 167385669) has the molecular formula C70H89BN2O and a molecular weight of 985.31 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-phenyl-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(27),25-heptaene.

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-phenyl-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(27),25-heptaene
• PubChem CID: 167385669
• Molecular Formula: C70H89BN2O
• Molecular Weight: 985.31 g/mol
• Exact Mass: 984.71
• 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-phenyl-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(27),25-heptaene
• SMILES: CC1(C)CCC(C)(C)C2CC3=C(C=C21)B1c2oc4c(c2N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2cc(C(C)(C)C)cc(c21)N3c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C70H89BN2O/c1-62(2,3)43-35-55-58-56(36-43)73(53-40-50-48(65(8,9)29-31-67(50,12)13)38-45(53)42-23-21-20-22-24-42)54-41-51-49(66(10,11)30-32-68(51,14)15)39-52(54)71(58)61-59(57-60(74-61)70(18,19)34-33-69(57,16)17)72(55)44-25-26-46-47(37-44)64(6,7)28-27-63(46,4)5/h20-26,35-40,51H,27-34,41H2,1-19H3
• InChIKey: DKXNQGGZGBISFD-UHFFFAOYSA-N
• XLogP: 18.42
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.31
LogP ≤ 5	18.42
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-phenyl-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(27),25-heptaene?

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-phenyl-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(27),25-heptaene (CID 167385669) 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-phenyl-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(27),25-heptaene.

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-phenyl-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(27),25-heptaene?

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-phenyl-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(27),25-heptaene is CC1(C)CCC(C)(C)C2CC3=C(C=C21)B1c2oc4c(c2N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2cc(C(C)(C)C)cc(c21)N3c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC4(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-phenyl-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(27),25-heptaene?

The InChIKey is DKXNQGGZGBISFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H89BN2O/c1-62(2,3)43-35-55-58-56(36-43)73(53-40-50-48(65(8,9)29-31-67(50,12)13)38-45(53)42-23-21-20-22-24-42)54-41-51-49(66(10,11)30-32-68(51,14)15)39-52(54)71(58)61-59(57-60(74-61)70(18,19)34-33-69(57,16)17)72(55)44-25-26-46-47(37-44)64(6,7)28-27-63(46,4)5/h20-26,35-40,51H,27-34,41H2,1-19H3.

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-phenyl-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(27),25-heptaene?

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-phenyl-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(27),25-heptaene has a molecular weight of 985.31 g/mol, XLogP of 18.42, 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-phenyl-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(27),25-heptaene is sourced from PubChem (CID 167385669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).