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

C53H57NO2 — CID 169078188

IUPAC3',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
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C21c2cc(C(C)(C)C)cc3c(=O)c4cc(C(C)(C)C)cc5c(=O)c6cc(C(C)(C)C)cc1c6n(c23)c45
InChIInChI=1S/C53H57NO2/c1-48(2,3)28-16-18-39-33(20-28)34-21-29(49(4,5)6)17-19-40(34)53(39)41-26-31(51(10,11)12)24-37-44(41)54-43-35(46(37)55)22-30(50(7,8)9)23-36(43)47(56)38-25-32(52(13,14)15)27-42(53)45(38)54/h16-27H,1-15H3
InChIKeyKCROEMWYHQCPLE-UHFFFAOYSA-N
MW740.04 g/mol
LogP12.72
Rot. Bonds

About 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

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 (PubChem CID 169078188) has the molecular formula C53H57NO2 and a molecular weight of 740.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3',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
PubChem CID169078188
Molecular FormulaC53H57NO2
Molecular Weight740.04 g/mol
Exact Mass739.44
IUPAC Name3',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
SMILESCC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C21c2cc(C(C)(C)C)cc3c(=O)c4cc(C(C)(C)C)cc5c(=O)c6cc(C(C)(C)C)cc1c6n(c23)c45
InChIInChI=1S/C53H57NO2/c1-48(2,3)28-16-18-39-33(20-28)34-21-29(49(4,5)6)17-19-40(34)53(39)41-26-31(51(10,11)12)24-37-44(41)54-43-35(46(37)55)22-30(50(7,8)9)23-36(43)47(56)38-25-32(52(13,14)15)27-42(53)45(38)54/h16-27H,1-15H3
InChIKeyKCROEMWYHQCPLE-UHFFFAOYSA-N
XLogP12.72
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.04
LogP ≤ 512.72
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 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 with MolForge

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Related Compounds

1,2-bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]ethane-1,2-dione
CID 101499382
1-Azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene-8,14,22-trione
CID 10892649
5,11,17-Tritert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 138964182
3,7,11-Trimesitylquinolino[3,2,1-de]acridine-5,9-dione
CID 145711961
3,6-bis(9,9-dimethyl-9,10-dihydroacridin-10-yl)-9H-fluoren-9-one
CID 154012941
7-Phenylquinolino[3,2,1-de]acridine-5,9-dione
CID 156025712
3-Phenylquinolino[3,2,1-de]acridine-5,9-dione
CID 156025732
[3,3'-Biquinolino[3,2,1-de]acridine]-5,5',9,9'-tetraone
CID 156025934
2-[[12,12-Dimethyl-7-[10-(trifluoromethyl)anthracen-9-yl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 89696045
2-[(18-Fluoro-13,13-dimethyl-2-naphthalen-1-yl-2-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-8-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 89696051
2-[(10-Tert-butyl-12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]-4,7-difluoroindene-1,3-dione
CID 117788664
(2Z)-2-[(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)methylidene]-5-(trifluoromethyl)indene-1,3-dione
CID 117788667

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C21c2cc(C(C)(C)C)cc3c(=O)c4cc(C(C)(C)C)cc5c(=O)c6cc(C(C)(C)C)cc1c6n(c23)c45.
What is the InChIKey of 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?
The InChIKey is KCROEMWYHQCPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57NO2/c1-48(2,3)28-16-18-39-33(20-28)34-21-29(49(4,5)6)17-19-40(34)53(39)41-26-31(51(10,11)12)24-37-44(41)54-43-35(46(37)55)22-30(50(7,8)9)23-36(43)47(56)38-25-32(52(13,14)15)27-42(53)45(38)54/h16-27H,1-15H3.
What are the key properties of 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?
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 has a molecular weight of 740.04 g/mol, XLogP of 12.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169078188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).