spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene]

C49H26N2 — CID 176726901

IUPACspiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene]
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc3c(cc2-c2ccc4c(c21)c1cccc2c5ccccc5n4c21)c1cccc2c4ccccc4n3c21
InChIInChI=1S/C49H26N2/c1-5-19-38-27(11-1)28-12-2-6-20-39(28)49(38)40-26-44-37(34-17-9-15-32-29-13-4-8-22-42(29)51(44)47(32)34)25-36(40)31-23-24-43-45(46(31)49)35-18-10-16-33-30-14-3-7-21-41(30)50(43)48(33)35/h1-26H
InChIKeyXNSKFCQQIVCCAD-UHFFFAOYSA-N
MW642.76 g/mol
LogP12.33
Rot. Bonds

About spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene]

spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene] (PubChem CID 176726901) has the molecular formula C49H26N2 and a molecular weight of 642.76 g/mol. Its IUPAC name is spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene].

Molecular Properties

Compound Namespiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene]
PubChem CID176726901
Molecular FormulaC49H26N2
Molecular Weight642.76 g/mol
Exact Mass642.21
IUPAC Namespiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene]
SMILESc1ccc2c(c1)-c1ccccc1C21c2cc3c(cc2-c2ccc4c(c21)c1cccc2c5ccccc5n4c21)c1cccc2c4ccccc4n3c21
InChIInChI=1S/C49H26N2/c1-5-19-38-27(11-1)28-12-2-6-20-39(28)49(38)40-26-44-37(34-17-9-15-32-29-13-4-8-22-42(29)51(44)47(32)34)25-36(40)31-23-24-43-45(46(31)49)35-18-10-16-33-30-14-3-7-21-41(30)50(43)48(33)35/h1-26H
InChIKeyXNSKFCQQIVCCAD-UHFFFAOYSA-N
XLogP12.33
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene] with MolForge

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Related Compounds

3,9,9,25,31,31-hexakis-phenyl-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6,8(16),10,12,14,17,19(46),20,22,25,28,30(38),32,34,36,39,41(45),42-henicosaene;3,10,10,25,32,32-hexakis-phenyl-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene;3,15,15,25,37,37-hexakis-phenyl-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.09,14.028,40.030,38.031,36.041,45.023,46]hexatetraconta-1(44),2,4(24),6,8(16),9,11,13,17,19(46),20,22,25,28,30(38),31,33,35,39,41(45),42-henicosaene;3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene;7,7,29,29-tetraphenyl-1,23-diazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5(46),6(14),8,10,12,15,17,19,21,24,27(45),28(36),30,32,34,37,39,41,43-henicosaene
CID 159581592
3,16,16,25,38,38-hexakis-phenyl-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),10,12,14,19(46),20,22,25,28(40),29,31(39),32,34,36,41(45),42-henicosaene
CID 138745844
6-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 155334977
5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737595
8-(5,5-diphenyl-15,35-diazaundecacyclo[20.15.1.124,28.02,14.04,12.06,11.015,38.016,21.023,36.029,34.035,39]nonatriaconta-1(37),2,4(12),6,8,10,13,16,18,20,22(38),23(36),24,26,28(39),29,31,33-octadecaen-30-yl)-12,12-diphenyl-15,35-diazaundecacyclo[20.15.1.124,28.02,14.05,13.06,11.015,38.016,21.023,36.029,34.035,39]nonatriaconta-1(37),2(14),3,5(13),6(11),7,9,16,18,20,22(38),23(36),24,26,28(39),29,31,33-octadecaene
CID 139323460
24-(9,9'-spirobi[fluorene]-3-yl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574831
12,12-diphenyl-15,25-diazaundecacyclo[20.15.1.125,32.02,14.05,13.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,5(13),6,8,10,16,18,20,22,24(37),26,28,30,32(39),33,35-octadecaene
CID 138745082
6-[8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-10-(9,9-dimethylfluoren-1-yl)anthracen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 155334874
12,12,28,28-tetramethyl-1-azanonacyclo[17.13.1.02,14.05,13.06,11.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),6,8,10,15,17,19(33),20(32),21(29),22,24,26,30-pentadecaene
CID 146376227
11,11,33-trimethyl-21,33-diazanonacyclo[19.10.1.113,16.02,14.04,12.05,10.015,20.022,27.028,32]tritriaconta-1(31),2,4(12),5,7,9,13,15,17,19,22,24,26,28(32),29-pentadecaene
CID 157173756
4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737588
11,11,23,23-tetramethyl-1-azanonacyclo[17.13.1.02,14.04,12.05,10.015,33.020,32.022,30.024,29]tritriaconta-2,4(12),5,7,9,13,15(33),16,18,20,22(30),24,26,28,31-pentadecaene
CID 146376476

Frequently Asked Questions

What is the IUPAC name of spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene]?
The IUPAC name of spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene] (CID 176726901) is spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene].
What is the SMILES notation for spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene]?
The canonical SMILES for spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene] is c1ccc2c(c1)-c1ccccc1C21c2cc3c(cc2-c2ccc4c(c21)c1cccc2c5ccccc5n4c21)c1cccc2c4ccccc4n3c21.
What is the InChIKey of spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene]?
The InChIKey is XNSKFCQQIVCCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H26N2/c1-5-19-38-27(11-1)28-12-2-6-20-39(28)49(38)40-26-44-37(34-17-9-15-32-29-13-4-8-22-42(29)51(44)47(32)34)25-36(40)31-23-24-43-45(46(31)49)35-18-10-16-33-30-14-3-7-21-41(30)50(43)48(33)35/h1-26H.
What are the key properties of spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene]?
spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene] has a molecular weight of 642.76 g/mol, XLogP of 12.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene] is sourced from PubChem (CID 176726901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).