2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene

C62H56S — CID 91020486

IUPAC2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene
SMILESC1=CCC2C(=C1)C1CCCCC1C21c2ccc(-c3ccc4sc5ccc(-c6ccc7c(c6)C6CCCCC6C76c7ccccc7-c7ccccc76)cc5c4c3)cc2C2CCCCC21
InChIInChI=1S/C62H56S/c1-7-19-51-41(13-1)42-14-2-8-20-52(42)61(51)55-23-11-5-17-45(55)47-33-37(25-29-57(47)61)39-27-31-59-49(35-39)50-36-40(28-32-60(50)63-59)38-26-30-58-48(34-38)46-18-6-12-24-56(46)62(58)53-21-9-3-15-43(53)44-16-4-10-22-54(44)62/h1-3,7-9,13-15,19-20,25-36,44-46,53-56H,4-6,10-12,16-18,21-24H2
InChIKeyBAOIZHNFHZUUPB-UHFFFAOYSA-N
MW833.20 g/mol
LogP16.84
Rot. Bonds2

About 2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene

2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene (PubChem CID 91020486) has the molecular formula C62H56S and a molecular weight of 833.20 g/mol. Its IUPAC name is 2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene.

Molecular Properties

Compound Name2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene
PubChem CID91020486
Molecular FormulaC62H56S
Molecular Weight833.20 g/mol
Exact Mass832.41
IUPAC Name2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene
SMILESC1=CCC2C(=C1)C1CCCCC1C21c2ccc(-c3ccc4sc5ccc(-c6ccc7c(c6)C6CCCCC6C76c7ccccc7-c7ccccc76)cc5c4c3)cc2C2CCCCC21
InChIInChI=1S/C62H56S/c1-7-19-51-41(13-1)42-14-2-8-20-52(42)61(51)55-23-11-5-17-45(55)47-33-37(25-29-57(47)61)39-27-31-59-49(35-39)50-36-40(28-32-60(50)63-59)38-26-30-58-48(34-38)46-18-6-12-24-56(46)62(58)53-21-9-3-15-43(53)44-16-4-10-22-54(44)62/h1-3,7-9,13-15,19-20,25-36,44-46,53-56H,4-6,10-12,16-18,21-24H2
InChIKeyBAOIZHNFHZUUPB-UHFFFAOYSA-N
XLogP16.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.20
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene with MolForge

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Related Compounds

6-benzylspiro[2,3,3a,8b-tetrahydro-1H-cyclopenta[a]indene-4,9'-fluorene]
CID 162273296
N-phenyl-N-[1-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,9'-xanthene]-2'-amine
CID 155483595
4-(6-phenylspiro[1,9a-dihydrofluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl)dibenzothiophene
CID 88558300
2,8-bis(2-phenylphenyl)dibenzothiophene
CID 58971386
2,8-dinaphthalen-2-yldibenzothiophene
CID 58971417
1-N,3-N-di(dibenzothiophen-3-yl)-5-(9,9-dimethylfluoren-2-yl)-3-N-(6-methylcyclohexa-1,3-dien-1-yl)-1-N-phenylbenzene-1,3-diamine
CID 131994187
10-[8-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)dibenzothiophen-2-yl]-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 122629663
2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 137492764
6-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 166690234
2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine
CID 161130364
2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene
CID 122426757
N-(4-dibenzothiophen-2-ylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-4,4a-dihydrofluoren-2-amine
CID 121381460

Frequently Asked Questions

What is the IUPAC name of 2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene?
The IUPAC name of 2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene (CID 91020486) is 2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene.
What is the SMILES notation for 2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene?
The canonical SMILES for 2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene is C1=CCC2C(=C1)C1CCCCC1C21c2ccc(-c3ccc4sc5ccc(-c6ccc7c(c6)C6CCCCC6C76c7ccccc7-c7ccccc76)cc5c4c3)cc2C2CCCCC21.
What is the InChIKey of 2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene?
The InChIKey is BAOIZHNFHZUUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56S/c1-7-19-51-41(13-1)42-14-2-8-20-52(42)61(51)55-23-11-5-17-45(55)47-33-37(25-29-57(47)61)39-27-31-59-49(35-39)50-36-40(28-32-60(50)63-59)38-26-30-58-48(34-38)46-18-6-12-24-56(46)62(58)53-21-9-3-15-43(53)44-16-4-10-22-54(44)62/h1-3,7-9,13-15,19-20,25-36,44-46,53-56H,4-6,10-12,16-18,21-24H2.
What are the key properties of 2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene?
2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene has a molecular weight of 833.20 g/mol, XLogP of 16.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene is sourced from PubChem (CID 91020486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).