N-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine

C46H41NO — CID 176781228

IUPACN-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine
SMILESCC(C)(C)c1ccc(-c2ccccc2)cc1N(c1ccc2c(c1)C1(CCCCC1)c1ccccc1-2)c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C46H41NO/c1-45(2,3)40-25-20-32(31-14-6-4-7-15-31)28-42(40)47(34-22-24-38-37-17-9-11-19-43(37)48-44(38)30-34)33-21-23-36-35-16-8-10-18-39(35)46(41(36)29-33)26-12-5-13-27-46/h4,6-11,14-25,28-30H,5,12-13,26-27H2,1-3H3
InChIKeyQQTUSAHMDABQNX-UHFFFAOYSA-N
MW623.84 g/mol
LogP13.25
Rot. Bonds4

About N-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine

N-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine (PubChem CID 176781228) has the molecular formula C46H41NO and a molecular weight of 623.84 g/mol. Its IUPAC name is N-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine.

Molecular Properties

Compound NameN-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine
PubChem CID176781228
Molecular FormulaC46H41NO
Molecular Weight623.84 g/mol
Exact Mass623.32
IUPAC NameN-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine
SMILESCC(C)(C)c1ccc(-c2ccccc2)cc1N(c1ccc2c(c1)C1(CCCCC1)c1ccccc1-2)c1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C46H41NO/c1-45(2,3)40-25-20-32(31-14-6-4-7-15-31)28-42(40)47(34-22-24-38-37-17-9-11-19-43(37)48-44(38)30-34)33-21-23-36-35-16-8-10-18-39(35)46(41(36)29-33)26-12-5-13-27-46/h4,6-11,14-25,28-30H,5,12-13,26-27H2,1-3H3
InChIKeyQQTUSAHMDABQNX-UHFFFAOYSA-N
XLogP13.25
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine?
The IUPAC name of N-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine (CID 176781228) is N-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine.
What is the SMILES notation for N-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine?
The canonical SMILES for N-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine is CC(C)(C)c1ccc(-c2ccccc2)cc1N(c1ccc2c(c1)C1(CCCCC1)c1ccccc1-2)c1ccc2c(c1)oc1ccccc12.
What is the InChIKey of N-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine?
The InChIKey is QQTUSAHMDABQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41NO/c1-45(2,3)40-25-20-32(31-14-6-4-7-15-31)28-42(40)47(34-22-24-38-37-17-9-11-19-43(37)48-44(38)30-34)33-21-23-36-35-16-8-10-18-39(35)46(41(36)29-33)26-12-5-13-27-46/h4,6-11,14-25,28-30H,5,12-13,26-27H2,1-3H3.
What are the key properties of N-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine?
N-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine has a molecular weight of 623.84 g/mol, XLogP of 13.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-3-amine is sourced from PubChem (CID 176781228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).