2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene]

C56H52 — CID 58814382

IUPAC2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene]
SMILESC1=CC(c2ccc3c(c2)C2(CCCCCCC2)c2ccccc2-3)c2ccc3c4c(ccc1c24)C(c1ccc2c(c1)C1(CCCCCCC1)c1ccccc1-2)=CC3
InChIInChI=1S/C56H52/c1-3-11-31-55(32-12-4-1)49-17-9-7-15-43(49)45-27-23-39(35-51(45)55)41-25-19-37-22-30-48-42(26-20-38-21-29-47(41)53(37)54(38)48)40-24-28-46-44-16-8-10-18-50(44)56(52(46)36-40)33-13-5-2-6-14-34-56/h7-10,15-19,21-30,35-36,41H,1-6,11-14,20,31-34H2
InChIKeyKPJBWZATNHXRCC-UHFFFAOYSA-N
MW725.03 g/mol
LogP15.01
Rot. Bonds2

About 2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene]

2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene] (PubChem CID 58814382) has the molecular formula C56H52 and a molecular weight of 725.03 g/mol. Its IUPAC name is 2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene].

Molecular Properties

Compound Name2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene]
PubChem CID58814382
Molecular FormulaC56H52
Molecular Weight725.03 g/mol
Exact Mass724.41
IUPAC Name2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene]
SMILESC1=CC(c2ccc3c(c2)C2(CCCCCCC2)c2ccccc2-3)c2ccc3c4c(ccc1c24)C(c1ccc2c(c1)C1(CCCCCCC1)c1ccccc1-2)=CC3
InChIInChI=1S/C56H52/c1-3-11-31-55(32-12-4-1)49-17-9-7-15-43(49)45-27-23-39(35-51(45)55)41-25-19-37-22-30-48-42(26-20-38-21-29-47(41)53(37)54(38)48)40-24-28-46-44-16-8-10-18-50(44)56(52(46)36-40)33-13-5-2-6-14-34-56/h7-10,15-19,21-30,35-36,41H,1-6,11-14,20,31-34H2
InChIKeyKPJBWZATNHXRCC-UHFFFAOYSA-N
XLogP15.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.03
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2'-phenylspiro[cyclohexane-1,9'-fluorene]
CID 123183554
2'-(6-spiro[cyclopentane-1,9'-fluorene]-2'-ylnaphthalen-2-yl)spiro[cyclopentane-1,9'-fluorene]
CID 58814373
2,4,6-tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine
CID 71215635
2'-(3,5-ditert-butylphenyl)spiro[cyclopentane-1,9'-fluorene]
CID 170924915
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
2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine
CID 174301372
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
2',7'-bis[4-(9H-fluoren-9-yl)phenyl]spiro[cyclohexane-1,9'-fluorene];9-[3-[3-[4-(3,5-diphenylphenyl)phenyl]phenyl]-5-(9H-fluoren-9-yl)phenyl]-9H-fluorene;9-[4-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]phenyl]-9H-fluorene
CID 158801089
CID 166902546
CID 166902546

Frequently Asked Questions

What is the IUPAC name of 2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene]?
The IUPAC name of 2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene] (CID 58814382) is 2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene].
What is the SMILES notation for 2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene]?
The canonical SMILES for 2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene] is C1=CC(c2ccc3c(c2)C2(CCCCCCC2)c2ccccc2-3)c2ccc3c4c(ccc1c24)C(c1ccc2c(c1)C1(CCCCCCC1)c1ccccc1-2)=CC3.
What is the InChIKey of 2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene]?
The InChIKey is KPJBWZATNHXRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52/c1-3-11-31-55(32-12-4-1)49-17-9-7-15-43(49)45-27-23-39(35-51(45)55)41-25-19-37-22-30-48-42(26-20-38-21-29-47(41)53(37)54(38)48)40-24-28-46-44-16-8-10-18-50(44)56(52(46)36-40)33-13-5-2-6-14-34-56/h7-10,15-19,21-30,35-36,41H,1-6,11-14,20,31-34H2.
What are the key properties of 2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene]?
2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene] has a molecular weight of 725.03 g/mol, XLogP of 15.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(6-spiro[cyclooctane-1,9'-fluorene]-2'-yl-1,8-dihydropyren-1-yl)spiro[cyclooctane-1,9'-fluorene] is sourced from PubChem (CID 58814382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).