4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene

C60H54BN3 — CID 166014677

IUPAC4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene
SMILESCc1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc3c1B2c1cccc2c1N3C1(C)CCCCC21C
InChIInChI=1S/C60H54BN3/c1-37-33-46-55-48(34-37)61-47-26-18-25-45-54(47)63(58(4)31-16-14-29-56(45,58)2)51-35-38(36-52(53(51)61)64(55)59(5)32-17-15-30-57(46,59)3)62-49-27-12-10-23-43(49)60(44-24-11-13-28-50(44)62)41-21-8-6-19-39(41)40-20-7-9-22-42(40)60/h6-13,18-28,33-36H,14-17,29-32H2,1-5H3
InChIKeyMPEUZSNYUWTJNC-UHFFFAOYSA-N
MW827.93 g/mol
LogP12.77
Rot. Bonds1

About 4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene

4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene (PubChem CID 166014677) has the molecular formula C60H54BN3 and a molecular weight of 827.93 g/mol. Its IUPAC name is 4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene.

Molecular Properties

Compound Name4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene
PubChem CID166014677
Molecular FormulaC60H54BN3
Molecular Weight827.93 g/mol
Exact Mass827.44
IUPAC Name4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene
SMILESCc1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc3c1B2c1cccc2c1N3C1(C)CCCCC21C
InChIInChI=1S/C60H54BN3/c1-37-33-46-55-48(34-37)61-47-26-18-25-45-54(47)63(58(4)31-16-14-29-56(45,58)2)51-35-38(36-52(53(51)61)64(55)59(5)32-17-15-30-57(46,59)3)62-49-27-12-10-23-43(49)60(44-24-11-13-28-50(44)62)41-21-8-6-19-39(41)40-20-7-9-22-42(40)60/h6-13,18-28,33-36H,14-17,29-32H2,1-5H3
InChIKeyMPEUZSNYUWTJNC-UHFFFAOYSA-N
XLogP12.77
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.93
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene with MolForge

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Related Compounds

5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
CID 166013316
4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene
CID 163603531
3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene
CID 162507672
3,8,11-trimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine
CID 166014916
4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene
CID 170666922
17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene
CID 166014909
18-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(9,9-dimethylfluoren-1-yl)-3,8,24-trimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 164842238
16-tert-butyl-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,14,16,18(31),26,28,30(32)-nonaene
CID 166014198
24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166015192
3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene
CID 166014013
17-tert-butyl-21-(4-tert-butylphenyl)-3,8,11,24-tetramethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene
CID 166015121
4-tert-butyl-19-(4-tert-butylphenyl)-7,12,16,30,30-pentamethyl-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.023,31.024,29.013,34]tetratriaconta-2,4,6(34),14,16,18(33),20(32),21,23(31),24,26,28-dodecaene
CID 164842160

Frequently Asked Questions

What is the IUPAC name of 4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene?
The IUPAC name of 4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene (CID 166014677) is 4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene.
What is the SMILES notation for 4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene?
The canonical SMILES for 4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene is Cc1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc3c1B2c1cccc2c1N3C1(C)CCCCC21C.
What is the InChIKey of 4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene?
The InChIKey is MPEUZSNYUWTJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54BN3/c1-37-33-46-55-48(34-37)61-47-26-18-25-45-54(47)63(58(4)31-16-14-29-56(45,58)2)51-35-38(36-52(53(51)61)64(55)59(5)32-17-15-30-57(46,59)3)62-49-27-12-10-23-43(49)60(44-24-11-13-28-50(44)62)41-21-8-6-19-39(41)40-20-7-9-22-42(40)60/h6-13,18-28,33-36H,14-17,29-32H2,1-5H3.
What are the key properties of 4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene?
4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene has a molecular weight of 827.93 g/mol, XLogP of 12.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene is sourced from PubChem (CID 166014677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).