13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine

C180H116F3N7O4 — CID 161040023

About 13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine

13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine (PubChem CID 161040023) has the molecular formula C180H116F3N7O4 and a molecular weight of 2497.95 g/mol. Its IUPAC name is 13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine.

Molecular Properties

• Compound Name: 13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine
• PubChem CID: 161040023
• Molecular Formula: C180H116F3N7O4
• Molecular Weight: 2497.95 g/mol
• Exact Mass: 2495.90
• IUPAC Name: 13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine
• SMILES: CC1(C)c2ccccc2N(c2cccc3c2oc2c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccc3c5c(ccc-4c25)CC3)c2ccc3c(oc4ccccc43)c21.CC1(C)c2ccccc2N(c2cccc3c2oc2c4c(ccc23)C2(c3cccnc3-c3ncccc32)c2ccc3c5c(ccc-4c25)C=C3)c2cc3c(cc21)c1ccccc1n3-c1ccc(C(F)(F)F)cc1.CN1c2c(ccc3c2N(c2cccc4c2oc2c5c(ccc24)C2(c4ccccc4-c4ccccc42)c2ccc4c6c(ccc-5c26)CC4)c2ccccc2C3(C)C)C2C=CC=CC21
• InChI: InChI=1S/C63H37F3N4O.C59H42N2O.C58H37NO2/c1-61(2)43-12-4-6-16-50(43)70(53-33-52-42(32-48(53)61)38-10-3-5-15-49(38)69(52)37-24-22-36(23-25-37)63(64,65)66)51-17-7-11-39-40-27-29-45-56(60(40)71-59(39)51)41-26-20-34-18-19-35-21-28-44(55(41)54(34)35)62(45)46-13-8-30-67-57(46)58-47(62)14-9-31-68-58;1-58(2)44-19-9-11-21-49(44)61(55-47(58)32-28-38-37-15-6-10-20-48(37)60(3)54(38)55)50-22-12-16-39-40-29-31-46-53(57(40)62-56(39)50)41-27-25-33-23-24-34-26-30-45(52(41)51(33)34)59(46)42-17-7-4-13-35(42)36-14-5-8-18-43(36)59;1-57(2)43-18-8-9-19-46(43)59(47-31-28-38-36-14-5-10-21-49(36)60-56(38)53(47)57)48-20-11-15-37-39-27-30-45-52(55(39)61-54(37)48)40-26-24-32-22-23-33-25-29-44(51(40)50(32)33)58(45)41-16-6-3-12-34(41)35-13-4-7-17-42(35)58/h3-33H,1-2H3;4-22,25-32,37,48H,23-24H2,1-3H3;3-21,24-31H,22-23H2,1-2H3
• InChIKey: UATKAXHGHFMXAP-UHFFFAOYSA-N
• XLogP: 46.09
• TPSA: 96.23 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2497.95
LogP ≤ 5	46.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine?

The IUPAC name of 13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine (CID 161040023) is 13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine.

What is the SMILES notation for 13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine?

The canonical SMILES for 13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine is CC1(C)c2ccccc2N(c2cccc3c2oc2c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccc3c5c(ccc-4c25)CC3)c2ccc3c(oc4ccccc43)c21.CC1(C)c2ccccc2N(c2cccc3c2oc2c4c(ccc23)C2(c3cccnc3-c3ncccc32)c2ccc3c5c(ccc-4c25)C=C3)c2cc3c(cc21)c1ccccc1n3-c1ccc(C(F)(F)F)cc1.CN1c2c(ccc3c2N(c2cccc4c2oc2c5c(ccc24)C2(c4ccccc4-c4ccccc42)c2ccc4c6c(ccc-5c26)CC4)c2ccccc2C3(C)C)C2C=CC=CC21.

What is the InChIKey of 13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine?

The InChIKey is UATKAXHGHFMXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37F3N4O.C59H42N2O.C58H37NO2/c1-61(2)43-12-4-6-16-50(43)70(53-33-52-42(32-48(53)61)38-10-3-5-15-49(38)69(52)37-24-22-36(23-25-37)63(64,65)66)51-17-7-11-39-40-27-29-45-56(60(40)71-59(39)51)41-26-20-34-18-19-35-21-28-44(55(41)54(34)35)62(45)46-13-8-30-67-57(46)58-47(62)14-9-31-68-58;1-58(2)44-19-9-11-21-49(44)61(55-47(58)32-28-38-37-15-6-10-20-48(37)60(3)54(38)55)50-22-12-16-39-40-29-31-46-53(57(40)62-56(39)50)41-27-25-33-23-24-34-26-30-45(52(41)51(33)34)59(46)42-17-7-4-13-35(42)36-14-5-8-18-43(36)59;1-57(2)43-18-8-9-19-46(43)59(47-31-28-38-36-14-5-10-21-49(36)60-56(38)53(47)57)48-20-11-15-37-39-27-30-45-52(55(39)61-54(37)48)40-26-24-32-22-23-33-25-29-44(51(40)50(32)33)58(45)41-16-6-3-12-34(41)35-13-4-7-17-42(35)58/h3-33H,1-2H3;4-22,25-32,37,48H,23-24H2,1-3H3;3-21,24-31H,22-23H2,1-2H3.

What are the key properties of 13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine?

13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine has a molecular weight of 2497.95 g/mol, XLogP of 46.09, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dimethyl-5-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-[1]benzofuro[2,3-a]acridine;6'-[21,21-dimethyl-10-[4-(trifluoromethyl)phenyl]-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene];7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine is sourced from PubChem (CID 161040023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).