1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole

C39H42N4O — CID 140824269

IUPAC1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole
SMILESCC(C)(C)c1ccc2c(c1)C(N1C=CN(c3ccccc3)C1)(N1C=CN(c3ccccc3)C1)c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C39H42N4O/c1-37(2,3)29-17-19-35-33(25-29)39(34-26-30(38(4,5)6)18-20-36(34)44-35,42-23-21-40(27-42)31-13-9-7-10-14-31)43-24-22-41(28-43)32-15-11-8-12-16-32/h7-26H,27-28H2,1-6H3
InChIKeyKTGWPBUPROCQMO-UHFFFAOYSA-N
MW582.79 g/mol
LogP9.09
Rot. Bonds4

About 1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole

1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole (PubChem CID 140824269) has the molecular formula C39H42N4O and a molecular weight of 582.79 g/mol. Its IUPAC name is 1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole.

Molecular Properties

Compound Name1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole
PubChem CID140824269
Molecular FormulaC39H42N4O
Molecular Weight582.79 g/mol
Exact Mass582.34
IUPAC Name1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole
SMILESCC(C)(C)c1ccc2c(c1)C(N1C=CN(c3ccccc3)C1)(N1C=CN(c3ccccc3)C1)c1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C39H42N4O/c1-37(2,3)29-17-19-35-33(25-29)39(34-26-30(38(4,5)6)18-20-36(34)44-35,42-23-21-40(27-42)31-13-9-7-10-14-31)43-24-22-41(28-43)32-15-11-8-12-16-32/h7-26H,27-28H2,1-6H3
InChIKeyKTGWPBUPROCQMO-UHFFFAOYSA-N
XLogP9.09
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-5,5-difluoro-6H-benzo[b][1]benzoxepine
CID 134215020
2',7'-ditert-butyl-30-methylspiro[1,13,20,23-tetrazaheptacyclo[21.6.1.12,6.18,12.113,20.014,19.024,29]tritriaconta-2,4,6(33),8(32),9,11,14,16,18,21,24,26,28-tridecaene-7,9'-xanthene]
CID 159271753
2,7-ditert-butylspiro[fluorene-9,9'-xanthene]
CID 90153663
2',7'-ditert-butyl-N,N-bis(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174284062
2,7-ditert-butyl-9,9-dimethyl-10-phenylacridine
CID 135248210
6-tert-butyl-4-methyl-2,4-diphenylchromene
CID 45112727
5-tert-butyl-1,3-diphenyl-2H-benzimidazole
CID 155454874
2-tert-butyl-9H-xanthene
CID 20815655
2-[2-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9-dimethylxanthene
CID 177127900
1-(4-iodophenyl)-3-phenyl-2H-imidazole
CID 69494729
1-(4-fluorophenyl)-3-phenyl-2H-imidazole
CID 59404000
6-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]
CID 177284637

Frequently Asked Questions

What is the IUPAC name of 1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole?
The IUPAC name of 1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole (CID 140824269) is 1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole.
What is the SMILES notation for 1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole?
The canonical SMILES for 1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole is CC(C)(C)c1ccc2c(c1)C(N1C=CN(c3ccccc3)C1)(N1C=CN(c3ccccc3)C1)c1cc(C(C)(C)C)ccc1O2.
What is the InChIKey of 1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole?
The InChIKey is KTGWPBUPROCQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O/c1-37(2,3)29-17-19-35-33(25-29)39(34-26-30(38(4,5)6)18-20-36(34)44-35,42-23-21-40(27-42)31-13-9-7-10-14-31)43-24-22-41(28-43)32-15-11-8-12-16-32/h7-26H,27-28H2,1-6H3.
What are the key properties of 1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole?
1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole has a molecular weight of 582.79 g/mol, XLogP of 9.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,7-ditert-butyl-9-(3-phenyl-2H-imidazol-1-yl)xanthen-9-yl]-3-phenyl-2H-imidazole is sourced from PubChem (CID 140824269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).