6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]

C39H39Cl — CID 170046374

IUPAC6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]
SMILESCCC1CC2CC(C)C3(c4ccc(Cl)cc4-c4ccc(-c5ccc6c(c5)-c5ccccc5C6(C)C)cc43)C(C1)C2
InChIInChI=1S/C39H39Cl/c1-5-24-17-25-16-23(2)39(28(18-24)19-25)36-15-12-29(40)22-33(36)31-13-10-27(21-37(31)39)26-11-14-35-32(20-26)30-8-6-7-9-34(30)38(35,3)4/h6-15,20-25,28H,5,16-19H2,1-4H3
InChIKeySCLLMAHUJBYUAG-UHFFFAOYSA-N
MW543.19 g/mol
LogP11.06
Rot. Bonds2

About 6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]

6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene] (PubChem CID 170046374) has the molecular formula C39H39Cl and a molecular weight of 543.19 g/mol. Its IUPAC name is 6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene].

Molecular Properties

Compound Name6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]
PubChem CID170046374
Molecular FormulaC39H39Cl
Molecular Weight543.19 g/mol
Exact Mass542.27
IUPAC Name6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]
SMILESCCC1CC2CC(C)C3(c4ccc(Cl)cc4-c4ccc(-c5ccc6c(c5)-c5ccccc5C6(C)C)cc43)C(C1)C2
InChIInChI=1S/C39H39Cl/c1-5-24-17-25-16-23(2)39(28(18-24)19-25)36-15-12-29(40)22-33(36)31-13-10-27(21-37(31)39)26-11-14-35-32(20-26)30-8-6-7-9-34(30)38(35,3)4/h6-15,20-25,28H,5,16-19H2,1-4H3
InChIKeySCLLMAHUJBYUAG-UHFFFAOYSA-N
XLogP11.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.19
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3'-(7-chloro-9,9-dimethylfluoren-2-yl)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]
CID 156573187
2-(9,9-dimethylfluoren-3-yl)-4-[2-(7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,8'-indeno[1,2-a]oxanthrene]-3'-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 170005209
2-(6'-dibenzofuran-1-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 170047048
N-[4-[(1R,2S,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-4-phenylaniline
CID 168722482
4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline
CID 170045932
N,N-bis(9,9-dimethylfluoren-2-yl)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-amine
CID 155393732
2'-chloro-7'-phenylspiro[adamantane-2,9'-fluorene]
CID 169099363
2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane
CID 159480942
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)fluoren-2-amine
CID 155393680
N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline
CID 168723031
3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene
CID 168803759
2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168803912

Frequently Asked Questions

What is the IUPAC name of 6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]?
The IUPAC name of 6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene] (CID 170046374) is 6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene].
What is the SMILES notation for 6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]?
The canonical SMILES for 6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene] is CCC1CC2CC(C)C3(c4ccc(Cl)cc4-c4ccc(-c5ccc6c(c5)-c5ccccc5C6(C)C)cc43)C(C1)C2.
What is the InChIKey of 6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]?
The InChIKey is SCLLMAHUJBYUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Cl/c1-5-24-17-25-16-23(2)39(28(18-24)19-25)36-15-12-29(40)22-33(36)31-13-10-27(21-37(31)39)26-11-14-35-32(20-26)30-8-6-7-9-34(30)38(35,3)4/h6-15,20-25,28H,5,16-19H2,1-4H3.
What are the key properties of 6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]?
6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene] has a molecular weight of 543.19 g/mol, XLogP of 11.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene] is sourced from PubChem (CID 170046374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).