15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

C45H28S — CID 170025744

IUPAC15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
SMILESc1ccc(C2(c3ccccc3)c3cc(-c4cc5c6c(cccc6c4)Sc4ccccc4-5)ccc3-c3ccc4ccccc4c32)cc1
InChIInChI=1S/C45H28S/c1-3-14-33(15-4-1)45(34-16-5-2-6-17-34)40-28-30(23-24-36(40)38-25-22-29-12-7-8-18-35(29)44(38)45)32-26-31-13-11-21-42-43(31)39(27-32)37-19-9-10-20-41(37)46-42/h1-28H
InChIKeyIEQFFZFWQZVDQE-UHFFFAOYSA-N
MW600.79 g/mol
LogP12.15
Rot. Bonds3

About 15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (PubChem CID 170025744) has the molecular formula C45H28S and a molecular weight of 600.79 g/mol. Its IUPAC name is 15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

Molecular Properties

Compound Name15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
PubChem CID170025744
Molecular FormulaC45H28S
Molecular Weight600.79 g/mol
Exact Mass600.19
IUPAC Name15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
SMILESc1ccc(C2(c3ccccc3)c3cc(-c4cc5c6c(cccc6c4)Sc4ccccc4-5)ccc3-c3ccc4ccccc4c32)cc1
InChIInChI=1S/C45H28S/c1-3-14-33(15-4-1)45(34-16-5-2-6-17-34)40-28-30(23-24-36(40)38-25-22-29-12-7-8-18-35(29)44(38)45)32-26-31-13-11-21-42-43(31)39(27-32)37-19-9-10-20-41(37)46-42/h1-28H
InChIKeyIEQFFZFWQZVDQE-UHFFFAOYSA-N
XLogP12.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene with MolForge

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Related Compounds

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
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
15-[3-(9-phenylfluoren-9-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 170021927
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
5-spiro[benzo[a]fluorene-11,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015550
10-[3-(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 170022742
15-(9-methyl-9-phenylfluoren-1-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 177126833
11-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177127914
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-[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
3-(3,5-dinaphthalen-2-ylphenyl)-11,11-diphenylbenzo[a]fluorene
CID 166034195
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

Frequently Asked Questions

What is the IUPAC name of 15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The IUPAC name of 15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (CID 170025744) is 15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.
What is the SMILES notation for 15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The canonical SMILES for 15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is c1ccc(C2(c3ccccc3)c3cc(-c4cc5c6c(cccc6c4)Sc4ccccc4-5)ccc3-c3ccc4ccccc4c32)cc1.
What is the InChIKey of 15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The InChIKey is IEQFFZFWQZVDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28S/c1-3-14-33(15-4-1)45(34-16-5-2-6-17-34)40-28-30(23-24-36(40)38-25-22-29-12-7-8-18-35(29)44(38)45)32-26-31-13-11-21-42-43(31)39(27-32)37-19-9-10-20-41(37)46-42/h1-28H.
What are the key properties of 15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene has a molecular weight of 600.79 g/mol, XLogP of 12.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is sourced from PubChem (CID 170025744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).