21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C59H39NO — CID 146250001

IUPAC21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2N(c2cccc3c2oc2c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccc3c5c(ccc-4c25)CC3)c2cc3c(cc21)-c1ccccc1C3
InChIInChI=1S/C59H39NO/c1-58(2)46-19-9-10-20-50(46)60(52-31-36-30-35-12-3-4-13-37(35)43(36)32-49(52)58)51-21-11-16-40-41-27-29-48-55(57(41)61-56(40)51)42-26-24-33-22-23-34-25-28-47(54(42)53(33)34)59(48)44-17-7-5-14-38(44)39-15-6-8-18-45(39)59/h3-21,24-29,31-32H,22-23,30H2,1-2H3
InChIKeyQHYTUTAAIRSBRN-UHFFFAOYSA-N
MW777.97 g/mol
LogP14.86
Rot. Bonds1

About 21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 146250001) has the molecular formula C59H39NO and a molecular weight of 777.97 g/mol. Its IUPAC name is 21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID146250001
Molecular FormulaC59H39NO
Molecular Weight777.97 g/mol
Exact Mass777.30
IUPAC Name21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2N(c2cccc3c2oc2c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccc3c5c(ccc-4c25)CC3)c2cc3c(cc21)-c1ccccc1C3
InChIInChI=1S/C59H39NO/c1-58(2)46-19-9-10-20-50(46)60(52-31-36-30-35-12-3-4-13-37(35)43(36)32-49(52)58)51-21-11-16-40-41-27-29-48-55(57(41)61-56(40)51)42-26-24-33-22-23-34-25-28-47(54(42)53(33)34)59(48)44-17-7-5-14-38(44)39-15-6-8-18-45(39)59/h3-21,24-29,31-32H,22-23,30H2,1-2H3
InChIKeyQHYTUTAAIRSBRN-UHFFFAOYSA-N
XLogP14.86
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.97
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Related Compounds

10,10,21,21-tetramethyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-yl-14-aza-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 153278247
10,10-dimethyl-21,21-diphenyl-14-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-14-aza-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 153278237
10,10-bis(3,4-dimethylphenyl)-14,14-dimethyl-21-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),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-yl-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 153278235
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 146249961
21,21-dimethyl-10,10-diphenyl-14-spiro[4-thiaheptacyclo[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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 146249937
21,21-dimethyl-14-spiro[4-thiaheptacyclo[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-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 146249947
6'-(10,10,21,21-tetramethyl-14-azapentacyclo[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-thiaheptacyclo[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]
CID 146249988
10-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),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine
CID 153278213
10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-thiaheptacyclo[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]-6'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 146250061
10,10,14,14-tetramethyl-21-[5-(10,10,14,14-tetramethyl-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-yl)naphthalen-1-yl]-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459631
14-(4',4'-dimethylspiro[fluorene-9,15'-heptacyclo[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]-6'-yl)-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 153278201
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1'-ylphenyl)fluoren-2-amine;methane;molecular hydrogen
CID 158018181

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 146250001) is 21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC1(C)c2ccccc2N(c2cccc3c2oc2c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccc3c5c(ccc-4c25)CC3)c2cc3c(cc21)-c1ccccc1C3.
What is the InChIKey of 21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is QHYTUTAAIRSBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39NO/c1-58(2)46-19-9-10-20-50(46)60(52-31-36-30-35-12-3-4-13-37(35)43(36)32-49(52)58)51-21-11-16-40-41-27-29-48-55(57(41)61-56(40)51)42-26-24-33-22-23-34-25-28-47(54(42)53(33)34)59(48)44-17-7-5-14-38(44)39-15-6-8-18-45(39)59/h3-21,24-29,31-32H,22-23,30H2,1-2H3.
What are the key properties of 21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 777.97 g/mol, XLogP of 14.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-14-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 146250001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).