2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine

C67H49N — CID 142356185

IUPAC2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine
SMILESCC1=C(c2cccc3ccccc23)N=C(c2cccc(C3=CC=CCC=C3)c2)CC=C1c1ccc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3C3C=CC=CC32)c(-c2ccccc2)c1
InChIInChI=1S/C67H49N/c1-44-52(39-40-65(51-26-17-25-48(41-51)45-19-5-2-3-6-20-45)68-66(44)59-31-18-24-46-23-9-10-27-53(46)59)49-35-37-54(60(42-49)47-21-7-4-8-22-47)50-36-38-58-57-30-13-16-34-63(57)67(64(58)43-50)61-32-14-11-28-55(61)56-29-12-15-33-62(56)67/h2,4-39,41-43,55,61H,3,40H2,1H3
InChIKeyGKNJUPYIUQNUFC-UHFFFAOYSA-N
MW868.14 g/mol
LogP16.94
Rot. Bonds6

About 2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine

2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine (PubChem CID 142356185) has the molecular formula C67H49N and a molecular weight of 868.14 g/mol. Its IUPAC name is 2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine.

Molecular Properties

Compound Name2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine
PubChem CID142356185
Molecular FormulaC67H49N
Molecular Weight868.14 g/mol
Exact Mass867.39
IUPAC Name2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine
SMILESCC1=C(c2cccc3ccccc23)N=C(c2cccc(C3=CC=CCC=C3)c2)CC=C1c1ccc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3C3C=CC=CC32)c(-c2ccccc2)c1
InChIInChI=1S/C67H49N/c1-44-52(39-40-65(51-26-17-25-48(41-51)45-19-5-2-3-6-20-45)68-66(44)59-31-18-24-46-23-9-10-27-53(46)59)49-35-37-54(60(42-49)47-21-7-4-8-22-47)50-36-38-58-57-30-13-16-34-63(57)67(64(58)43-50)61-32-14-11-28-55(61)56-29-12-15-33-62(56)67/h2,4-39,41-43,55,61H,3,40H2,1H3
InChIKeyGKNJUPYIUQNUFC-UHFFFAOYSA-N
XLogP16.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.14
LogP ≤ 516.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine with MolForge

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Related Compounds

N-(7'-naphthalen-1-ylspiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-yl)-9-phenylcarbazol-3-amine
CID 70878231
2,4-diphenyl-6-(7-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-yldibenzofuran-3-yl)-1,3,5-triazine
CID 166953099
2-[3-(3-bromophenyl)phenyl]-9-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylcarbazole
CID 144639698
4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 155443455
4-phenanthren-2-yl-6-phenyl-2-(4-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 155442773
4,6-diphenyl-2-[4-(2-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 155442583
2-dibenzofuran-3-yl-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 155442926
2,4-diphenyl-6-[3-(4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 167644198
4'-naphthalen-1-yl-2'-(4-naphthalen-2-ylphenyl)spiro[4a,9a-dihydrofluorene-9,9'-indeno[2,1-d]pyrimidine]
CID 129084757
2,4-dipyridin-2-yl-6-spiro[4b,8a-dihydrofluorene-9,9'-fluorene]-2-yl-1,3,5-triazine
CID 123333479
2-phenanthren-2-yl-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 155442762
ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene
CID 144739295

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine?
The IUPAC name of 2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine (CID 142356185) is 2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine.
What is the SMILES notation for 2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine?
The canonical SMILES for 2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine is CC1=C(c2cccc3ccccc23)N=C(c2cccc(C3=CC=CCC=C3)c2)CC=C1c1ccc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3C3C=CC=CC32)c(-c2ccccc2)c1.
What is the InChIKey of 2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine?
The InChIKey is GKNJUPYIUQNUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H49N/c1-44-52(39-40-65(51-26-17-25-48(41-51)45-19-5-2-3-6-20-45)68-66(44)59-31-18-24-46-23-9-10-27-53(46)59)49-35-37-54(60(42-49)47-21-7-4-8-22-47)50-36-38-58-57-30-13-16-34-63(57)67(64(58)43-50)61-32-14-11-28-55(61)56-29-12-15-33-62(56)67/h2,4-39,41-43,55,61H,3,40H2,1H3.
What are the key properties of 2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine?
2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine has a molecular weight of 868.14 g/mol, XLogP of 16.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohepta-1,3,6-trien-1-ylphenyl)-6-methyl-7-naphthalen-1-yl-5-(3-phenyl-4-spiro[4a,9a-dihydrofluorene-9,9'-fluorene]-2'-ylphenyl)-3H-azepine is sourced from PubChem (CID 142356185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).