12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C40H30S — CID 170030895

IUPAC12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
SMILESc1ccc2c(c1)Sc1ccc(-c3ccccc3-c3ccc4c(c3)C3(CCCCC3)c3ccccc3-4)c3cccc-2c13
InChIInChI=1S/C40H30S/c1-8-23-40(24-9-1)35-17-6-4-13-30(35)31-20-19-26(25-36(31)40)27-11-2-3-12-28(27)29-21-22-38-39-33(29)15-10-16-34(39)32-14-5-7-18-37(32)41-38/h2-7,10-22,25H,1,8-9,23-24H2
InChIKeyGVDGYZAOJHMAMN-UHFFFAOYSA-N
MW542.75 g/mol
LogP11.54
Rot. Bonds2

About 12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 170030895) has the molecular formula C40H30S and a molecular weight of 542.75 g/mol. Its IUPAC name is 12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

Compound Name12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
PubChem CID170030895
Molecular FormulaC40H30S
Molecular Weight542.75 g/mol
Exact Mass542.21
IUPAC Name12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
SMILESc1ccc2c(c1)Sc1ccc(-c3ccccc3-c3ccc4c(c3)C3(CCCCC3)c3ccccc3-4)c3cccc-2c13
InChIInChI=1S/C40H30S/c1-8-23-40(24-9-1)35-17-6-4-13-30(35)31-20-19-26(25-36(31)40)27-11-2-3-12-28(27)29-21-22-38-39-33(29)15-10-16-34(39)32-14-5-7-18-37(32)41-38/h2-7,10-22,25H,1,8-9,23-24H2
InChIKeyGVDGYZAOJHMAMN-UHFFFAOYSA-N
XLogP11.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene with MolForge

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Related Compounds

12-(9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170016222
12-(2-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030894
12-[3-(9,9-dimethylfluoren-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030712
12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177126861
2'-phenylspiro[cyclohexane-1,9'-fluorene]
CID 123183554
12-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-2-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170036855
12-(3-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030715
8-naphthalen-2-yl-5-spiro[cyclopentane-1,9'-fluorene]-2'-ylbenzo[c]phenanthrene
CID 59282253
2,4-diphenyl-6-(6-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 149289560
12-(4-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177126941
2',7'-bis(5-pyren-1-ylnaphthalen-1-yl)spiro[cyclohexane-1,9'-fluorene];2',7'-bis(6-pyren-1-ylnaphthalen-2-yl)spiro[cyclohexane-1,9'-fluorene];1-[5-[9,9-dimethyl-7-(5-pyren-1-ylnaphthalen-1-yl)fluoren-2-yl]naphthalen-1-yl]pyrene;1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene;1-[9,9-dimethyl-7-(6-pyren-1-ylpyren-1-yl)fluoren-2-yl]-6-pyren-1-ylpyrene
CID 159982983
2'-(6-spiro[cyclopentane-1,9'-fluorene]-2'-ylnaphthalen-2-yl)spiro[cyclopentane-1,9'-fluorene]
CID 58814373

Frequently Asked Questions

What is the IUPAC name of 12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The IUPAC name of 12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 170030895) is 12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.
What is the SMILES notation for 12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The canonical SMILES for 12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is c1ccc2c(c1)Sc1ccc(-c3ccccc3-c3ccc4c(c3)C3(CCCCC3)c3ccccc3-4)c3cccc-2c13.
What is the InChIKey of 12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The InChIKey is GVDGYZAOJHMAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30S/c1-8-23-40(24-9-1)35-17-6-4-13-30(35)31-20-19-26(25-36(31)40)27-11-2-3-12-28(27)29-21-22-38-39-33(29)15-10-16-34(39)32-14-5-7-18-37(32)41-38/h2-7,10-22,25H,1,8-9,23-24H2.
What are the key properties of 12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 542.75 g/mol, XLogP of 11.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 170030895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).