2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene]

C62H42 — CID 59217230

IUPAC2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene]
SMILESc1cc(-c2ccc3c(c2)C2(CCCCC2)c2cc(-c4cccc(-c5cc6ccc7cccc8ccc(c5)c6c78)c4)ccc2-3)cc(-c2cc3ccc4cccc5ccc(c2)c3c45)c1
InChIInChI=1S/C62H42/c1-2-28-62(29-3-1)56-36-46(42-12-6-14-44(30-42)52-32-48-20-16-38-8-4-9-39-17-21-49(33-52)60(48)58(38)39)24-26-54(56)55-27-25-47(37-57(55)62)43-13-7-15-45(31-43)53-34-50-22-18-40-10-5-11-41-19-23-51(35-53)61(50)59(40)41/h4-27,30-37H,1-3,28-29H2
InChIKeyCDWWXEVYNFWQQE-UHFFFAOYSA-N
MW787.02 g/mol
LogP17.38
Rot. Bonds4

About 2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene]

2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene] (PubChem CID 59217230) has the molecular formula C62H42 and a molecular weight of 787.02 g/mol. Its IUPAC name is 2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene].

Molecular Properties

Compound Name2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene]
PubChem CID59217230
Molecular FormulaC62H42
Molecular Weight787.02 g/mol
Exact Mass786.33
IUPAC Name2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene]
SMILESc1cc(-c2ccc3c(c2)C2(CCCCC2)c2cc(-c4cccc(-c5cc6ccc7cccc8ccc(c5)c6c78)c4)ccc2-3)cc(-c2cc3ccc4cccc5ccc(c2)c3c45)c1
InChIInChI=1S/C62H42/c1-2-28-62(29-3-1)56-36-46(42-12-6-14-44(30-42)52-32-48-20-16-38-8-4-9-39-17-21-49(33-52)60(48)58(38)39)24-26-54(56)55-27-25-47(37-57(55)62)43-13-7-15-45(31-43)53-34-50-22-18-40-10-5-11-41-19-23-51(35-53)61(50)59(40)41/h4-27,30-37H,1-3,28-29H2
InChIKeyCDWWXEVYNFWQQE-UHFFFAOYSA-N
XLogP17.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.02
LogP ≤ 517.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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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'-(6-spiro[cyclopentane-1,9'-fluorene]-2'-ylnaphthalen-2-yl)spiro[cyclopentane-1,9'-fluorene]
CID 58814373
2'-phenylspiro[cyclohexane-1,9'-fluorene]
CID 123183554
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061276
2,4-diphenyl-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 160674553
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061273
2-phenyl-4-(3-phenylphenyl)-6-[3-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159514358
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159556137
CID 166902546
CID 166902546
2-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]pyrene
CID 123253774
2,4-dipyridin-3-yl-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]pyridine
CID 158578907
2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine
CID 174301372

Frequently Asked Questions

What is the IUPAC name of 2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene]?
The IUPAC name of 2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene] (CID 59217230) is 2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene].
What is the SMILES notation for 2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene]?
The canonical SMILES for 2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene] is c1cc(-c2ccc3c(c2)C2(CCCCC2)c2cc(-c4cccc(-c5cc6ccc7cccc8ccc(c5)c6c78)c4)ccc2-3)cc(-c2cc3ccc4cccc5ccc(c2)c3c45)c1.
What is the InChIKey of 2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene]?
The InChIKey is CDWWXEVYNFWQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42/c1-2-28-62(29-3-1)56-36-46(42-12-6-14-44(30-42)52-32-48-20-16-38-8-4-9-39-17-21-49(33-52)60(48)58(38)39)24-26-54(56)55-27-25-47(37-57(55)62)43-13-7-15-45(31-43)53-34-50-22-18-40-10-5-11-41-19-23-51(35-53)61(50)59(40)41/h4-27,30-37H,1-3,28-29H2.
What are the key properties of 2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene]?
2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene] has a molecular weight of 787.02 g/mol, XLogP of 17.38, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-bis(3-pyren-2-ylphenyl)spiro[cyclohexane-1,9'-fluorene] is sourced from PubChem (CID 59217230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).