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

C45H28S — CID 170022742

IUPAC10-[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
SMILESc1ccc(C2(c3cccc(-c4ccc5cccc6c5c4Sc4ccccc4-6)c3)c3ccccc3-c3ccc4ccccc4c32)cc1
InChIInChI=1S/C45H28S/c1-2-15-32(16-3-1)45(40-22-8-6-19-36(40)39-27-24-29-12-4-5-18-34(29)43(39)45)33-17-10-14-31(28-33)35-26-25-30-13-11-21-38-37-20-7-9-23-41(37)46-44(35)42(30)38/h1-28H
InChIKeyWSUVBOQWFWADMU-UHFFFAOYSA-N
MW600.79 g/mol
LogP12.15
Rot. Bonds3

About 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

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 (PubChem CID 170022742) has the molecular formula C45H28S and a molecular weight of 600.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID170022742
Molecular FormulaC45H28S
Molecular Weight600.79 g/mol
Exact Mass600.19
IUPAC Name10-[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
SMILESc1ccc(C2(c3cccc(-c4ccc5cccc6c5c4Sc4ccccc4-6)c3)c3ccccc3-c3ccc4ccccc4c32)cc1
InChIInChI=1S/C45H28S/c1-2-15-32(16-3-1)45(40-22-8-6-19-36(40)39-27-24-29-12-4-5-18-34(29)43(39)45)33-17-10-14-31(28-33)35-26-25-30-13-11-21-38-37-20-7-9-23-41(37)46-44(35)42(30)38/h1-28H
InChIKeyWSUVBOQWFWADMU-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 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 with MolForge

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Related Compounds

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
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
6-[3-(11-phenylbenzo[b]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 170021533
10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170017097
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
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
10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170026283
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
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
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
11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene
CID 159765639
3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene
CID 166034552

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2(c3cccc(-c4ccc5cccc6c5c4Sc4ccccc4-6)c3)c3ccccc3-c3ccc4ccccc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is WSUVBOQWFWADMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28S/c1-2-15-32(16-3-1)45(40-22-8-6-19-36(40)39-27-24-29-12-4-5-18-34(29)43(39)45)33-17-10-14-31(28-33)35-26-25-30-13-11-21-38-37-20-7-9-23-41(37)46-44(35)42(30)38/h1-28H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 170022742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).