2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]

C35H26S — CID 122504097

IUPAC2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]
SMILESCCc1ccc2c(c1)C1(c3cc(CC)ccc3-2)c2ccccc2-c2c1ccc1sc3ccccc3c21
InChIInChI=1S/C35H26S/c1-3-21-13-15-23-24-16-14-22(4-2)20-30(24)35(29(23)19-21)27-11-7-5-9-25(27)33-28(35)17-18-32-34(33)26-10-6-8-12-31(26)36-32/h5-20H,3-4H2,1-2H3
InChIKeyRMZMOINPXVOBOA-UHFFFAOYSA-N
MW478.66 g/mol
LogP9.52
Rot. Bonds2

About 2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]

2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene] (PubChem CID 122504097) has the molecular formula C35H26S and a molecular weight of 478.66 g/mol. Its IUPAC name is 2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene].

Molecular Properties

Compound Name2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]
PubChem CID122504097
Molecular FormulaC35H26S
Molecular Weight478.66 g/mol
Exact Mass478.18
IUPAC Name2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]
SMILESCCc1ccc2c(c1)C1(c3cc(CC)ccc3-2)c2ccccc2-c2c1ccc1sc3ccccc3c21
InChIInChI=1S/C35H26S/c1-3-21-13-15-23-24-16-14-22(4-2)20-30(24)35(29(23)19-21)27-11-7-5-9-25(27)33-28(35)17-18-32-34(33)26-10-6-8-12-31(26)36-32/h5-20H,3-4H2,1-2H3
InChIKeyRMZMOINPXVOBOA-UHFFFAOYSA-N
XLogP9.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene] with MolForge

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Related Compounds

CID 145291896
CID 145291896
CID 134272865
CID 134272865
N,N-diphenylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-amine
CID 130463355
5-bromo-2-ethyl-9,9'-spirobi[fluorene]
CID 142521287
2'-ethyl-9,9-dimethylspiro[anthracene-10,9'-fluorene]
CID 142481262
2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine
CID 158931606
CID 145291876
CID 145291876
N-(4-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130463343
5-(10-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]-5-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314405
N-(4-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-5'-phenyl-9,9'-spirobi[fluorene]-2'-amine
CID 137448805
2,4-diphenyl-6-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine
CID 134251837
N-(2-phenylphenyl)-N-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yldibenzofuran-1-amine
CID 130463288

Frequently Asked Questions

What is the IUPAC name of 2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]?
The IUPAC name of 2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene] (CID 122504097) is 2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene].
What is the SMILES notation for 2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]?
The canonical SMILES for 2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene] is CCc1ccc2c(c1)C1(c3cc(CC)ccc3-2)c2ccccc2-c2c1ccc1sc3ccccc3c21.
What is the InChIKey of 2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]?
The InChIKey is RMZMOINPXVOBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26S/c1-3-21-13-15-23-24-16-14-22(4-2)20-30(24)35(29(23)19-21)27-11-7-5-9-25(27)33-28(35)17-18-32-34(33)26-10-6-8-12-31(26)36-32/h5-20H,3-4H2,1-2H3.
What are the key properties of 2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]?
2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene] has a molecular weight of 478.66 g/mol, XLogP of 9.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-diethylspiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene] is sourced from PubChem (CID 122504097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).