2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]

C67H50 — CID 143227233

IUPAC2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]
SMILESCC1Cc2cccc3ccc4c(/C=C/c5ccc(-c6ccc7c(c6)C6(CCCCC6)c6cc(-c8ccc(/C=C/c9ccc%10ccc%11cccc%12ccc9c%10c%11%12)cc8)ccc6-7)cc5)ccc1c4c23
InChIInChI=1S/C67H50/c1-42-39-55-10-6-9-51-29-34-58-48(27-32-56(42)66(58)64(51)55)22-16-44-13-19-46(20-14-44)54-31-36-60-59-35-30-53(40-61(59)67(62(60)41-54)37-3-2-4-38-67)45-17-11-43(12-18-45)15-21-47-23-24-52-26-25-49-7-5-8-50-28-33-57(47)65(52)63(49)50/h5-36,40-42H,2-4,37-39H2,1H3/b21-15+,22-16+
InChIKeyAYVBWWSBNPNTGU-YHARCJFQSA-N
MW855.14 g/mol
LogP18.46
Rot. Bonds6

About 2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]

2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene] (PubChem CID 143227233) has the molecular formula C67H50 and a molecular weight of 855.14 g/mol. Its IUPAC name is 2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene].

Molecular Properties

Compound Name2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]
PubChem CID143227233
Molecular FormulaC67H50
Molecular Weight855.14 g/mol
Exact Mass854.39
IUPAC Name2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]
SMILESCC1Cc2cccc3ccc4c(/C=C/c5ccc(-c6ccc7c(c6)C6(CCCCC6)c6cc(-c8ccc(/C=C/c9ccc%10ccc%11cccc%12ccc9c%10c%11%12)cc8)ccc6-7)cc5)ccc1c4c23
InChIInChI=1S/C67H50/c1-42-39-55-10-6-9-51-29-34-58-48(27-32-56(42)66(58)64(51)55)22-16-44-13-19-46(20-14-44)54-31-36-60-59-35-30-53(40-61(59)67(62(60)41-54)37-3-2-4-38-67)45-17-11-43(12-18-45)15-21-47-23-24-52-26-25-49-7-5-8-50-28-33-57(47)65(52)63(49)50/h5-36,40-42H,2-4,37-39H2,1H3/b21-15+,22-16+
InChIKeyAYVBWWSBNPNTGU-YHARCJFQSA-N
XLogP18.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.14
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene] with MolForge

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Related Compounds

2',7'-bis(5-pyren-1-ylnaphthalen-1-yl)spiro[cyclohexane-1,9'-fluorene];2',7'-bis(6-pyren-1-ylnaphthalen-2-yl)spiro[cyclohexane-1,9'-fluorene];1-[5-[9,9-dimethyl-7-(5-pyren-1-ylnaphthalen-1-yl)fluoren-2-yl]naphthalen-1-yl]pyrene;1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene;1-[9,9-dimethyl-7-(6-pyren-1-ylpyren-1-yl)fluoren-2-yl]-6-pyren-1-ylpyrene
CID 159982983
2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene]
CID 59217230
6-(7'-chrysen-6-ylspiro[cyclohexane-1,9'-fluorene]-2'-yl)chrysene;6-(7'-chrysen-6-ylspiro[cyclopentane-1,9'-fluorene]-2'-yl)chrysene;2',7'-di(chrysen-6-yl)spiro[cycloheptane-1,9'-fluorene];3,7-di(pyren-1-yl)spiro[benzo[b][1]benzosilole-5,1'-silolane];3',7'-di(pyren-1-yl)spiro[1,3-dihydro-2-benzosilole-2,5'-benzo[b][1]benzosilole]
CID 161077769
2',7'-bis[(E)-2-phenylethenyl]spiro[cyclohexane-1,9'-fluorene]
CID 59217211
1-[7-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)-9H-fluoren-2-yl]pyrene
CID 143594233
9-naphthalen-1-yl-3-[(E)-2-[7'-[7'-[(E)-2-(9-naphthalen-1-ylcarbazol-3-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]carbazole
CID 59236473
4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-(3-pyren-1-ylphenyl)pyrimidine;4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-(4-pyren-1-ylphenyl)pyrimidine;4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-pyren-1-ylpyrimidine;2-phenyl-4-(4-pyren-1-ylphenyl)-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidine
CID 161178608
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
2',7'-bis(6-naphthalen-2-ylnaphthalen-2-yl)spiro[cyclohexane-1,9'-fluorene];2',7'-bis(6-pyren-1-ylpyren-1-yl)spiro[cyclohexane-1,9'-fluorene];9-[4-[7'-(4-carbazol-9-ylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole;3-[9,9-dimethyl-7-(9-naphthalen-2-ylcarbazol-3-yl)fluoren-2-yl]-9-naphthalen-2-ylcarbazole;3-[9,9-dimethyl-7-(9-phenylcarbazol-3-yl)fluoren-2-yl]-9-phenylcarbazole
CID 161313670
1-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]pyrene
CID 56647690
9-(3,5-dimethylphenyl)-3-[4-[(E)-2-[7'-[(E)-2-[4-[9-(3,5-dimethylphenyl)carbazol-3-yl]phenyl]ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]ethenyl]phenyl]carbazole
CID 59236609

Frequently Asked Questions

What is the IUPAC name of 2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]?
The IUPAC name of 2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene] (CID 143227233) is 2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene].
What is the SMILES notation for 2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]?
The canonical SMILES for 2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene] is CC1Cc2cccc3ccc4c(/C=C/c5ccc(-c6ccc7c(c6)C6(CCCCC6)c6cc(-c8ccc(/C=C/c9ccc%10ccc%11cccc%12ccc9c%10c%11%12)cc8)ccc6-7)cc5)ccc1c4c23.
What is the InChIKey of 2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]?
The InChIKey is AYVBWWSBNPNTGU-YHARCJFQSA-N. The full InChI is InChI=1S/C67H50/c1-42-39-55-10-6-9-51-29-34-58-48(27-32-56(42)66(58)64(51)55)22-16-44-13-19-46(20-14-44)54-31-36-60-59-35-30-53(40-61(59)67(62(60)41-54)37-3-2-4-38-67)45-17-11-43(12-18-45)15-21-47-23-24-52-26-25-49-7-5-8-50-28-33-57(47)65(52)63(49)50/h5-36,40-42H,2-4,37-39H2,1H3/b21-15+,22-16+.
What are the key properties of 2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]?
2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene] has a molecular weight of 855.14 g/mol, XLogP of 18.46, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[4-[(E)-2-(4-methyl-4,5-dihydropyren-1-yl)ethenyl]phenyl]-7'-[4-[(E)-2-pyren-1-ylethenyl]phenyl]spiro[cyclohexane-1,9'-fluorene] is sourced from PubChem (CID 143227233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).