3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene

C34H27ClS — CID 168803759

IUPAC3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene
SMILESClc1ccc2c(c1)sc1cc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)ccc12
InChIInChI=1S/C34H27ClS/c35-25-7-9-28-27-8-5-22(17-32(27)36-33(28)18-25)21-6-10-31-29(16-21)26-3-1-2-4-30(26)34(31)23-12-19-11-20(14-23)15-24(34)13-19/h1-10,16-20,23-24H,11-15H2
InChIKeyHEAFKNSILJBMKX-UHFFFAOYSA-N
MW503.11 g/mol
LogP10.10
Rot. Bonds1

About 3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene

3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene (PubChem CID 168803759) has the molecular formula C34H27ClS and a molecular weight of 503.11 g/mol. Its IUPAC name is 3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene.

Molecular Properties

Compound Name3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene
PubChem CID168803759
Molecular FormulaC34H27ClS
Molecular Weight503.11 g/mol
Exact Mass502.15
IUPAC Name3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene
SMILESClc1ccc2c(c1)sc1cc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)ccc12
InChIInChI=1S/C34H27ClS/c35-25-7-9-28-27-8-5-22(17-32(27)36-33(28)18-25)21-6-10-31-29(16-21)26-3-1-2-4-30(26)34(31)23-12-19-11-20(14-23)15-24(34)13-19/h1-10,16-20,23-24H,11-15H2
InChIKeyHEAFKNSILJBMKX-UHFFFAOYSA-N
XLogP10.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.11
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
1-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)dibenzothiophene
CID 168803766
2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164970031
N,N-bis(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-1'-yldibenzothiophen-2-amine;N,N-bis(4-phenylphenyl)-8-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-2-amine
CID 159214980
3-bromo-7-spiro[fluorene-9,4'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yldibenzothiophene
CID 156573307
2-[3-[4-(6'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 168803576
2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline
CID 168803726
2'-chloro-7'-phenylspiro[adamantane-2,9'-fluorene]
CID 169099363
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-2-amine
CID 156568022
3'-[10-(3-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,9'-fluorene];3'-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]spiro[adamantane-2,9'-fluorene]
CID 165001984
2-dibenzothiophen-3-yl-9-(4-spiro[adamantane-2,9'-fluorene]-2'-ylnaphthalen-1-yl)carbazole
CID 164810146
N,N-bis(4-phenylphenyl)-3-spiro[adamantane-2,9'-fluorene]-3'-ylaniline;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzofuran-3-amine;N-(4-phenylphenyl)-N-(3-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)dibenzothiophen-3-amine
CID 158482387

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene?
The IUPAC name of 3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene (CID 168803759) is 3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene.
What is the SMILES notation for 3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene?
The canonical SMILES for 3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene is Clc1ccc2c(c1)sc1cc(-c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)ccc12.
What is the InChIKey of 3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene?
The InChIKey is HEAFKNSILJBMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClS/c35-25-7-9-28-27-8-5-22(17-32(27)36-33(28)18-25)21-6-10-31-29(16-21)26-3-1-2-4-30(26)34(31)23-12-19-11-20(14-23)15-24(34)13-19/h1-10,16-20,23-24H,11-15H2.
What are the key properties of 3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene?
3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene has a molecular weight of 503.11 g/mol, XLogP of 10.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene is sourced from PubChem (CID 168803759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).