1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one

C107H106O — CID 58112736

IUPAC1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)C6(c8cc(-c9ccc(-c%10ccc(-c%11ccc%12c(c%11)C%11(c%13cc(-c%14ccc(C)cc%14)ccc%13-%12)C%12(CCC)CCCC%11(CCC)CCC%12)cc%10)cc9)ccc8-7)C7(CC)CCC6(CC)CC7)ccc5-4)C4(C)CCC3(C)CC4)cc2)cc1
InChIInChI=1S/C107H106O/c1-10-48-103-50-14-52-104(49-11-2,53-15-51-103)107(103)96-65-81(76-20-16-70(7)17-21-76)37-44-90(96)91-45-39-83(66-97(91)107)79-34-28-75(29-35-79)74-26-32-78(33-27-74)82-38-43-88-89-47-41-85(68-95(89)106(94(88)64-82)101(12-3)58-60-102(106,13-4)61-59-101)84-40-46-87-86-42-36-80(63-92(86)105(93(87)67-84)99(8)54-56-100(105,9)57-55-99)77-30-24-73(25-31-77)72-22-18-71(19-23-72)62-98(108)69(5)6/h16-47,63-68H,5,10-15,48-62H2,1-4,6-9H3
InChIKeyVGGWEWHOQHZIBU-UHFFFAOYSA-N
MW1408.02 g/mol
LogP29.07
Rot. Bonds16

About 1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one

1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one (PubChem CID 58112736) has the molecular formula C107H106O and a molecular weight of 1408.02 g/mol. Its IUPAC name is 1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one
PubChem CID58112736
Molecular FormulaC107H106O
Molecular Weight1408.02 g/mol
Exact Mass1406.82
IUPAC Name1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)C6(c8cc(-c9ccc(-c%10ccc(-c%11ccc%12c(c%11)C%11(c%13cc(-c%14ccc(C)cc%14)ccc%13-%12)C%12(CCC)CCCC%11(CCC)CCC%12)cc%10)cc9)ccc8-7)C7(CC)CCC6(CC)CC7)ccc5-4)C4(C)CCC3(C)CC4)cc2)cc1
InChIInChI=1S/C107H106O/c1-10-48-103-50-14-52-104(49-11-2,53-15-51-103)107(103)96-65-81(76-20-16-70(7)17-21-76)37-44-90(96)91-45-39-83(66-97(91)107)79-34-28-75(29-35-79)74-26-32-78(33-27-74)82-38-43-88-89-47-41-85(68-95(89)106(94(88)64-82)101(12-3)58-60-102(106,13-4)61-59-101)84-40-46-87-86-42-36-80(63-92(86)105(93(87)67-84)99(8)54-56-100(105,9)57-55-99)77-30-24-73(25-31-77)72-22-18-71(19-23-72)62-98(108)69(5)6/h16-47,63-68H,5,10-15,48-62H2,1-4,6-9H3
InChIKeyVGGWEWHOQHZIBU-UHFFFAOYSA-N
XLogP29.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001408.02
LogP ≤ 529.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one?
The IUPAC name of 1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one (CID 58112736) is 1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one?
The canonical SMILES for 1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one is C=C(C)C(=O)Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)C6(c8cc(-c9ccc(-c%10ccc(-c%11ccc%12c(c%11)C%11(c%13cc(-c%14ccc(C)cc%14)ccc%13-%12)C%12(CCC)CCCC%11(CCC)CCC%12)cc%10)cc9)ccc8-7)C7(CC)CCC6(CC)CC7)ccc5-4)C4(C)CCC3(C)CC4)cc2)cc1.
What is the InChIKey of 1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one?
The InChIKey is VGGWEWHOQHZIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H106O/c1-10-48-103-50-14-52-104(49-11-2,53-15-51-103)107(103)96-65-81(76-20-16-70(7)17-21-76)37-44-90(96)91-45-39-83(66-97(91)107)79-34-28-75(29-35-79)74-26-32-78(33-27-74)82-38-43-88-89-47-41-85(68-95(89)106(94(88)64-82)101(12-3)58-60-102(106,13-4)61-59-101)84-40-46-87-86-42-36-80(63-92(86)105(93(87)67-84)99(8)54-56-100(105,9)57-55-99)77-30-24-73(25-31-77)72-22-18-71(19-23-72)62-98(108)69(5)6/h16-47,63-68H,5,10-15,48-62H2,1-4,6-9H3.
What are the key properties of 1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one?
1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one has a molecular weight of 1408.02 g/mol, XLogP of 29.07, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[7'-[1,4-diethyl-7'-[4-[4-[7'-(4-methylphenyl)-1,5-dipropylspiro[bicyclo[3.3.1]nonane-9,9'-fluorene]-2'-yl]phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]-1,4-dimethylspiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl]phenyl]phenyl]-3-methylbut-3-en-2-one is sourced from PubChem (CID 58112736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).