73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene

C110H46N8O — CID 101372362

About 73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene

73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene (PubChem CID 101372362) has the molecular formula C110H46N8O and a molecular weight of 1495.63 g/mol. Its IUPAC name is 73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene.

Molecular Properties

• Compound Name: 73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene
• PubChem CID: 101372362
• Molecular Formula: C110H46N8O
• Molecular Weight: 1495.63 g/mol
• Exact Mass: 1494.38
• IUPAC Name: 73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene
• SMILES: CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(C)(C)C)cc41)-c1ccc(C(C)(C)C)cc1-3)c1cc3c(cc21)C1OC3C2=C1CC13c4c5c6c7c8c9c(c%10c%11c1c1c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c1c1c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c1c1c4c4c%12c5c6c5c8c9c%10c1c45)C73C2
• InChI: InChI=1S/C110H46N8O/c1-106(2,3)23-10-13-26-31(16-23)101-111-98(26)112-102-32-17-24(107(4,5)6)11-14-27(32)100(114-102)116-104-34-19-29-30(20-35(34)105(118-104)117-103-33-18-25(108(7,8)9)12-15-28(33)99(113-101)115-103)97-37-22-110-94-86-78-68-58-50-42-39-38-40-44-46(42)54-60-52(44)62-56-48(40)49-41(38)45-47-43(39)51(50)59-65-55(47)61-53(45)63-57(49)67-66(56)76-70(62)80-74(60)82(72(78)64(54)58)90(94)88(80)92-84(76)85-77(67)71(63)81-75(61)83-73(65)79(69(59)68)87(86)95(110)91(83)89(81)93(85)109(92,110)21-36(37)96(29)119-97/h10-20,96-97H,21-22H2,1-9H3,(H2,111,112,113,114,115,116,117,118)
• InChIKey: XOISLLVCJSGOPM-UHFFFAOYSA-N
• XLogP: 28.29
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1495.63
LogP ≤ 5	28.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene?

The IUPAC name of 73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene (CID 101372362) is 73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene.

What is the SMILES notation for 73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene?

The canonical SMILES for 73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene is CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(C)(C)C)cc41)-c1ccc(C(C)(C)C)cc1-3)c1cc3c(cc21)C1OC3C2=C1CC13c4c5c6c7c8c9c(c%10c%11c1c1c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c1c1c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c1c1c4c4c%12c5c6c5c8c9c%10c1c45)C73C2.

What is the InChIKey of 73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene?

The InChIKey is XOISLLVCJSGOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H46N8O/c1-106(2,3)23-10-13-26-31(16-23)101-111-98(26)112-102-32-17-24(107(4,5)6)11-14-27(32)100(114-102)116-104-34-19-29-30(20-35(34)105(118-104)117-103-33-18-25(108(7,8)9)12-15-28(33)99(113-101)115-103)97-37-22-110-94-86-78-68-58-50-42-39-38-40-44-46(42)54-60-52(44)62-56-48(40)49-41(38)45-47-43(39)51(50)59-65-55(47)61-53(45)63-57(49)67-66(56)76-70(62)80-74(60)82(72(78)64(54)58)90(94)88(80)92-84(76)85-77(67)71(63)81-75(61)83-73(65)79(69(59)68)87(86)95(110)91(83)89(81)93(85)109(92,110)21-36(37)96(29)119-97/h10-20,96-97H,21-22H2,1-9H3,(H2,111,112,113,114,115,116,117,118).

What are the key properties of 73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene?

73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene has a molecular weight of 1495.63 g/mol, XLogP of 28.29, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 73,82,91-tritert-butyl-1a-oxa-2a,3a,4a,5a,69,78,87,96-octazatritetracontacyclo[62.36.1.15,20.18,33.168,97.170,77.179,86.188,95.02,63.04,57.04,61.06,56.07,19.09,18.010,32.011,16.012,31.013,28.014,26.015,23.017,22.021,44.024,43.025,41.027,39.029,37.030,35.034,54.036,52.038,50.040,49.042,47.046,61.048,60.051,59.053,58.065,100.067,98.071,76.080,85.089,94.045,107.055,106]heptahecta-a(65),2(63),3a(95),5(7a),5a(70),6(56),6a(8),7(19),9(18),10(32),11(16),12,14,17(22),20,23,25(41),26,28,30,33,35,37,39,42,44,46,48(60),49,51(59),52,54,57,66,68,71(76),72,74,77,79,81,83,85,87,89(94),90,92,96,98-nonatetracontaene is sourced from PubChem (CID 101372362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).