5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione

C49H49NO2 — CID 169078191

IUPAC5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione
SMILESCC(C)(C)c1cc2c3c(c1)c(=O)c1c(C(C)(C)C)cc(C(C)(C)C)c4c(=O)c5cc(C(C)(C)C)cc(c5n3c14)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C49H49NO2/c1-45(2,3)26-21-30-40-36(23-26)49(32-19-15-13-17-28(32)29-18-14-16-20-33(29)49)37-24-27(46(4,5)6)22-31-41(37)50(40)42-38(43(30)51)34(47(7,8)9)25-35(48(10,11)12)39(42)44(31)52/h13-25H,1-12H3
InChIKeyWHOYWZQGCZFFCG-UHFFFAOYSA-N
MW683.94 g/mol
LogP11.42
Rot. Bonds

About 5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione

5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione (PubChem CID 169078191) has the molecular formula C49H49NO2 and a molecular weight of 683.94 g/mol. Its IUPAC name is 5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione.

Molecular Properties

Compound Name5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione
PubChem CID169078191
Molecular FormulaC49H49NO2
Molecular Weight683.94 g/mol
Exact Mass683.38
IUPAC Name5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione
SMILESCC(C)(C)c1cc2c3c(c1)c(=O)c1c(C(C)(C)C)cc(C(C)(C)C)c4c(=O)c5cc(C(C)(C)C)cc(c5n3c14)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C49H49NO2/c1-45(2,3)26-21-30-40-36(23-26)49(32-19-15-13-17-28(32)29-18-14-16-20-33(29)49)37-24-27(46(4,5)6)22-31-41(37)50(40)42-38(43(30)51)34(47(7,8)9)25-35(48(10,11)12)39(42)44(31)52/h13-25H,1-12H3
InChIKeyWHOYWZQGCZFFCG-UHFFFAOYSA-N
XLogP11.42
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.94
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione with MolForge

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Related Compounds

18,24-ditert-butyl-5-(4-tert-butylphenyl)spiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione
CID 169078206
3',5,6',11,17-pentatert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione
CID 169078188
9,9-bis(2-tert-butylphenyl)fluorene
CID 155616112
2-tert-butyl-9,9'-spirobi[fluorene];2,2-dimethylpropane;ethane
CID 167665331
18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione
CID 169078210
3,6-ditert-butyl-9,9'-spirobi[fluorene]
CID 156624536
3-tert-butylspiro[9H-anthracene-10,9'-fluorene]
CID 175918743
5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione
CID 169078152
2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-amine
CID 151739192
14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione
CID 132564351
9,14,26,31-tetratert-butyl-20-(3,7-ditert-butylnaphthalen-2-yl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23(28),24,26,29(33),30-pentadecaene-17,9'-fluorene]
CID 177289995
CID 156687680
CID 156687680

Frequently Asked Questions

What is the IUPAC name of 5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione?
The IUPAC name of 5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione (CID 169078191) is 5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione.
What is the SMILES notation for 5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione?
The canonical SMILES for 5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione is CC(C)(C)c1cc2c3c(c1)c(=O)c1c(C(C)(C)C)cc(C(C)(C)C)c4c(=O)c5cc(C(C)(C)C)cc(c5n3c14)C21c2ccccc2-c2ccccc21.
What is the InChIKey of 5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione?
The InChIKey is WHOYWZQGCZFFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49NO2/c1-45(2,3)26-21-30-40-36(23-26)49(32-19-15-13-17-28(32)29-18-14-16-20-33(29)49)37-24-27(46(4,5)6)22-31-41(37)50(40)42-38(43(30)51)34(47(7,8)9)25-35(48(10,11)12)39(42)44(31)52/h13-25H,1-12H3.
What are the key properties of 5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione?
5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione has a molecular weight of 683.94 g/mol, XLogP of 11.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione is sourced from PubChem (CID 169078191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).