6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene

C42H24S — CID 129100809

IUPAC6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene
SMILESc1ccc2c(c1)-c1cccc3c(-c4cccc5c4sc4cccc(-c6cc7ccccc7c7ccccc67)c45)ccc-2c13
InChIInChI=1S/C42H24S/c1-2-11-26-25(10-1)24-38(30-15-6-3-12-27(26)30)34-18-9-21-39-41(34)37-20-8-19-36(42(37)43-39)31-22-23-35-29-14-5-4-13-28(29)32-16-7-17-33(31)40(32)35/h1-24H
InChIKeyBDBZBBSPBQPLIR-UHFFFAOYSA-N
MW560.72 g/mol
LogP12.50
Rot. Bonds2

About 6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene

6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene (PubChem CID 129100809) has the molecular formula C42H24S and a molecular weight of 560.72 g/mol. Its IUPAC name is 6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene.

Molecular Properties

Compound Name6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene
PubChem CID129100809
Molecular FormulaC42H24S
Molecular Weight560.72 g/mol
Exact Mass560.16
IUPAC Name6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene
SMILESc1ccc2c(c1)-c1cccc3c(-c4cccc5c4sc4cccc(-c6cc7ccccc7c7ccccc67)c45)ccc-2c13
InChIInChI=1S/C42H24S/c1-2-11-26-25(10-1)24-38(30-15-6-3-12-27(26)30)34-18-9-21-39-41(34)37-20-8-19-36(42(37)43-39)31-22-23-35-29-14-5-4-13-28(29)32-16-7-17-33(31)40(32)35/h1-24H
InChIKeyBDBZBBSPBQPLIR-UHFFFAOYSA-N
XLogP12.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 512.50
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

4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
CID 176846423
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-yldibenzothiophene
CID 162423781
2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 167349299
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
CID 155481026
8-chloro-1-phenanthren-9-yldibenzothiophene
CID 172508813
7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
CID 174273378
2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine
CID 139304980
2,4-diphenyl-6-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-8-yl)naphthalen-1-yl]-1,3,5-triazine
CID 163993673
9-naphthalen-1-ylphenanthrene
CID 20606742
3-(6-phenanthren-9-ylnaphthalen-2-yl)fluoranthene
CID 123939461
4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene
CID 155475534
N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501939

Frequently Asked Questions

What is the IUPAC name of 6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene?
The IUPAC name of 6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene (CID 129100809) is 6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene.
What is the SMILES notation for 6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene?
The canonical SMILES for 6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene is c1ccc2c(c1)-c1cccc3c(-c4cccc5c4sc4cccc(-c6cc7ccccc7c7ccccc67)c45)ccc-2c13.
What is the InChIKey of 6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene?
The InChIKey is BDBZBBSPBQPLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24S/c1-2-11-26-25(10-1)24-38(30-15-6-3-12-27(26)30)34-18-9-21-39-41(34)37-20-8-19-36(42(37)43-39)31-22-23-35-29-14-5-4-13-28(29)32-16-7-17-33(31)40(32)35/h1-24H.
What are the key properties of 6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene?
6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene has a molecular weight of 560.72 g/mol, XLogP of 12.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene is sourced from PubChem (CID 129100809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).