12-(9,9-diphenylfluoren-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C41H26S — CID 170016170

IUPAC12-(9,9-diphenylfluoren-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc5c6c(cccc46)-c4ccccc4S5)cccc32)cc1
InChIInChI=1S/C41H26S/c1-3-13-27(14-4-1)41(28-15-5-2-6-16-28)35-22-9-7-18-34(35)39-31(21-12-23-36(39)41)29-25-26-38-40-32(29)19-11-20-33(40)30-17-8-10-24-37(30)42-38/h1-26H
InChIKeyBXAUNUXEHKXABC-UHFFFAOYSA-N
MW550.73 g/mol
LogP11.00
Rot. Bonds3

About 12-(9,9-diphenylfluoren-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-(9,9-diphenylfluoren-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 170016170) has the molecular formula C41H26S and a molecular weight of 550.73 g/mol. Its IUPAC name is 12-(9,9-diphenylfluoren-4-yl)-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-(9,9-diphenylfluoren-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
PubChem CID170016170
Molecular FormulaC41H26S
Molecular Weight550.73 g/mol
Exact Mass550.18
IUPAC Name12-(9,9-diphenylfluoren-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc5c6c(cccc46)-c4ccccc4S5)cccc32)cc1
InChIInChI=1S/C41H26S/c1-3-13-27(14-4-1)41(28-15-5-2-6-16-28)35-22-9-7-18-34(35)39-31(21-12-23-36(39)41)29-25-26-38-40-32(29)19-11-20-33(40)30-17-8-10-24-37(30)42-38/h1-26H
InChIKeyBXAUNUXEHKXABC-UHFFFAOYSA-N
XLogP11.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 12-(9,9-diphenylfluoren-4-yl)-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-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170021853
12-[2-(11-phenylbenzo[b]fluoren-11-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170022042
12-[4-(11-phenylbenzo[a]fluoren-11-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170022455
5-[2-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170021243
10-[2-(11-phenylbenzo[a]fluoren-11-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170022611
5-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170021926
12-(6-phenylpyren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171045211
12-(2-pyren-1-ylnaphthalen-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171044680
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
11-(9,9-diphenylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170016429
4-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170036714
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168779478

Frequently Asked Questions

What is the IUPAC name of 12-(9,9-diphenylfluoren-4-yl)-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-(9,9-diphenylfluoren-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 170016170) is 12-(9,9-diphenylfluoren-4-yl)-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-(9,9-diphenylfluoren-4-yl)-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-(9,9-diphenylfluoren-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc5c6c(cccc46)-c4ccccc4S5)cccc32)cc1.
What is the InChIKey of 12-(9,9-diphenylfluoren-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
The InChIKey is BXAUNUXEHKXABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26S/c1-3-13-27(14-4-1)41(28-15-5-2-6-16-28)35-22-9-7-18-34(35)39-31(21-12-23-36(39)41)29-25-26-38-40-32(29)19-11-20-33(40)30-17-8-10-24-37(30)42-38/h1-26H.
What are the key properties of 12-(9,9-diphenylfluoren-4-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?
12-(9,9-diphenylfluoren-4-yl)-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 550.73 g/mol, XLogP of 11.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(9,9-diphenylfluoren-4-yl)-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 170016170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).