2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]

C31H22 — CID 142381902

IUPAC2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]
SMILESC1=CCCC(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)=C1
InChIInChI=1S/C31H22/c1-2-10-21(11-3-1)22-18-19-26-25-14-6-9-17-29(25)31(30(26)20-22)27-15-7-4-12-23(27)24-13-5-8-16-28(24)31/h1-2,4-10,12-20H,3,11H2
InChIKeyNFDNVHOUYYIXHU-UHFFFAOYSA-N
MW394.52 g/mol
LogP7.76
Rot. Bonds1

About 2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]

2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene] (PubChem CID 142381902) has the molecular formula C31H22 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]
PubChem CID142381902
Molecular FormulaC31H22
Molecular Weight394.52 g/mol
Exact Mass394.17
IUPAC Name2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]
SMILESC1=CCCC(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)=C1
InChIInChI=1S/C31H22/c1-2-10-21(11-3-1)22-18-19-26-25-14-6-9-17-29(25)31(30(26)20-22)27-15-7-4-12-23(27)24-13-5-8-16-28(24)31/h1-2,4-10,12-20H,3,11H2
InChIKeyNFDNVHOUYYIXHU-UHFFFAOYSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-9,9-dimethylfluorene
CID 142381891
2-cyclopenta-1,3-dien-1-yl-9,9'-spirobi[fluorene]
CID 158389745
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-1-amine
CID 155027615
2-[2,3,4,5,6-pentakis(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 101469787
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
2,6'-di(cyclohexa-1,3-dien-1-yl)-2'-(2-cyclohexa-1,3-dien-1-ylbut-1-enyl)-3'-methyl-7-phenylspiro[fluorene-9,1'-indene]
CID 91179453
2-cyclohexa-1,3-dien-1-yl-4-naphthalen-1-yl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 163502299
2',7'-bis(9,9'-spirobi[fluorene]-1'-yl)-9,9'-spirobi[fluorene]
CID 141243906
2-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
2-[2'-(9,9'-spirobi[fluorene]-2-yl)spiro[6,7-dihydrofluorene-9,9'-fluorene]-2-yl]-9,9'-spirobi[fluorene]
CID 144602980
7-(3-cyclohexa-1,3-dien-1-ylquinolin-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylfluoren-2-yl)-9,9-dimethylfluoren-3-amine
CID 170652778

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene] (CID 142381902) is 2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene].
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene] is C1=CCCC(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]?
The InChIKey is NFDNVHOUYYIXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22/c1-2-10-21(11-3-1)22-18-19-26-25-14-6-9-17-29(25)31(30(26)20-22)27-15-7-4-12-23(27)24-13-5-8-16-28(24)31/h1-2,4-10,12-20H,3,11H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]?
2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene] has a molecular weight of 394.52 g/mol, XLogP of 7.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene] is sourced from PubChem (CID 142381902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).