4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene

C43H26S — CID 171590545

IUPAC4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene
SMILESc1ccc2c(c1)Cc1c(-c3ccc4ccc5c6cc(-c7cccc8c7sc7ccccc78)ccc6ccc5c4c3)cccc1-2
InChIInChI=1S/C43H26S/c1-2-8-31-28(7-1)25-41-32(10-5-12-34(31)41)29-17-15-26-19-22-36-35(39(26)23-29)21-20-27-16-18-30(24-40(27)36)33-11-6-13-38-37-9-3-4-14-42(37)44-43(33)38/h1-24H,25H2
InChIKeyPGFMCRLCNGZMAW-UHFFFAOYSA-N
MW574.75 g/mol
LogP12.42
Rot. Bonds2

About 4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene

4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene (PubChem CID 171590545) has the molecular formula C43H26S and a molecular weight of 574.75 g/mol. Its IUPAC name is 4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene.

Molecular Properties

Compound Name4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene
PubChem CID171590545
Molecular FormulaC43H26S
Molecular Weight574.75 g/mol
Exact Mass574.18
IUPAC Name4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene
SMILESc1ccc2c(c1)Cc1c(-c3ccc4ccc5c6cc(-c7cccc8c7sc7ccccc78)ccc6ccc5c4c3)cccc1-2
InChIInChI=1S/C43H26S/c1-2-8-31-28(7-1)25-41-32(10-5-12-34(31)41)29-17-15-26-19-22-36-35(39(26)23-29)21-20-27-16-18-30(24-40(27)36)33-11-6-13-38-37-9-3-4-14-42(37)44-43(33)38/h1-24H,25H2
InChIKeyPGFMCRLCNGZMAW-UHFFFAOYSA-N
XLogP12.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.75
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-dibenzothiophen-4-ylphenyl)-[3-(9H-fluoren-1-yl)phenyl]-diphenylsilane
CID 58421117
2,11-bis(9H-fluoren-1-yl)triphenylene
CID 59489264
4-[3-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]phenyl]dibenzothiophene
CID 118346451
19-[4-(4-chrysen-3-ylphenyl)phenyl]-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene;19-(3-chrysen-3-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene;19-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene;19-[3-(3,5-diphenylphenyl)phenyl]pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene;19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene;19-[3-(3-phenanthren-3-ylphenyl)phenyl]-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene;4-[3-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]phenyl]dibenzofuran;bis(19-[3-(3-triphenylen-2-ylphenyl)phenyl]-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene);19-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 160937636
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
2-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]dibenzothiophene;4-[3-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]phenyl]dibenzothiophene;4-[3-[4-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]phenyl]dibenzothiophene
CID 158944259
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
2-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]dibenzofuran;4-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-3-yl]dibenzothiophene;4-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]dibenzothiophene
CID 162196932
2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one
CID 164765338
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378

Frequently Asked Questions

What is the IUPAC name of 4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene?
The IUPAC name of 4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene (CID 171590545) is 4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene.
What is the SMILES notation for 4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene?
The canonical SMILES for 4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene is c1ccc2c(c1)Cc1c(-c3ccc4ccc5c6cc(-c7cccc8c7sc7ccccc78)ccc6ccc5c4c3)cccc1-2.
What is the InChIKey of 4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene?
The InChIKey is PGFMCRLCNGZMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26S/c1-2-8-31-28(7-1)25-41-32(10-5-12-34(31)41)29-17-15-26-19-22-36-35(39(26)23-29)21-20-27-16-18-30(24-40(27)36)33-11-6-13-38-37-9-3-4-14-42(37)44-43(33)38/h1-24H,25H2.
What are the key properties of 4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene?
4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene has a molecular weight of 574.75 g/mol, XLogP of 12.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene is sourced from PubChem (CID 171590545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).