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

C45H28S — CID 170021533

IUPAC6-[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
SMILESc1ccc(C2(c3cccc(-c4cccc5c4Sc4cccc6cccc-5c46)c3)c3ccccc3-c3cc4ccccc4cc32)cc1
InChIInChI=1S/C45H28S/c1-2-17-33(18-3-1)45(40-24-7-6-20-36(40)39-27-30-12-4-5-13-31(30)28-41(39)45)34-19-8-16-32(26-34)35-21-11-23-38-37-22-9-14-29-15-10-25-42(43(29)37)46-44(35)38/h1-28H
InChIKeyNSOIKKVWGRYVRC-UHFFFAOYSA-N
MW600.79 g/mol
LogP12.15
Rot. Bonds3

About 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

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 (PubChem CID 170021533) has the molecular formula C45H28S and a molecular weight of 600.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID170021533
Molecular FormulaC45H28S
Molecular Weight600.79 g/mol
Exact Mass600.19
IUPAC Name6-[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
SMILESc1ccc(C2(c3cccc(-c4cccc5c4Sc4cccc6cccc-5c46)c3)c3ccccc3-c3cc4ccccc4cc32)cc1
InChIInChI=1S/C45H28S/c1-2-17-33(18-3-1)45(40-24-7-6-20-36(40)39-27-30-12-4-5-13-31(30)28-41(39)45)34-19-8-16-32(26-34)35-21-11-23-38-37-22-9-14-29-15-10-25-42(43(29)37)46-44(35)38/h1-28H
InChIKeyNSOIKKVWGRYVRC-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 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 with MolForge

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Related Compounds

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
4-(2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170031425
4-spiro[benzo[b]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 170015863
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-[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-[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
6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170016893
4-[2-(9,9'-spirobi[fluorene]-2-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 170031427
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
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2(c3cccc(-c4cccc5c4Sc4cccc6cccc-5c46)c3)c3ccccc3-c3cc4ccccc4cc32)cc1.
What is the InChIKey of 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?
The InChIKey is NSOIKKVWGRYVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28S/c1-2-17-33(18-3-1)45(40-24-7-6-20-36(40)39-27-30-12-4-5-13-31(30)28-41(39)45)34-19-8-16-32(26-34)35-21-11-23-38-37-22-9-14-29-15-10-25-42(43(29)37)46-44(35)38/h1-28H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 170021533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).