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

C45H28S — CID 170022611

IUPAC10-[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
SMILESc1ccc(C2(c3ccccc3-c3ccc4cccc5c4c3Sc3ccccc3-5)c3ccccc3-c3ccc4ccccc4c32)cc1
InChIInChI=1S/C45H28S/c1-2-15-31(16-3-1)45(39-22-9-6-18-33(39)37-27-25-29-13-4-5-17-32(29)43(37)45)40-23-10-7-19-34(40)38-28-26-30-14-12-21-36-35-20-8-11-24-41(35)46-44(38)42(30)36/h1-28H
InChIKeyXXMNKAJXYYUHHT-UHFFFAOYSA-N
MW600.79 g/mol
LogP12.15
Rot. Bonds3

About 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

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 (PubChem CID 170022611) has the molecular formula C45H28S and a molecular weight of 600.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID170022611
Molecular FormulaC45H28S
Molecular Weight600.79 g/mol
Exact Mass600.19
IUPAC Name10-[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
SMILESc1ccc(C2(c3ccccc3-c3ccc4cccc5c4c3Sc3ccccc3-5)c3ccccc3-c3ccc4ccccc4c32)cc1
InChIInChI=1S/C45H28S/c1-2-15-31(16-3-1)45(39-22-9-6-18-33(39)37-27-25-29-13-4-5-17-32(29)43(37)45)40-23-10-7-19-34(40)38-28-26-30-14-12-21-36-35-20-8-11-24-41(35)46-44(38)42(30)36/h1-28H
InChIKeyXXMNKAJXYYUHHT-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-[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 with MolForge

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Related Compounds

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
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
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-spiro[benzo[c]fluorene-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 177127749
11,11-diphenyl-4-pyren-1-ylbenzo[a]fluorene
CID 159765639
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
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
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
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-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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2(c3ccccc3-c3ccc4cccc5c4c3Sc3ccccc3-5)c3ccccc3-c3ccc4ccccc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is XXMNKAJXYYUHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28S/c1-2-15-31(16-3-1)45(39-22-9-6-18-33(39)37-27-25-29-13-4-5-17-32(29)43(37)45)40-23-10-7-19-34(40)38-28-26-30-14-12-21-36-35-20-8-11-24-41(35)46-44(38)42(30)36/h1-28H.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 170022611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).