4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene

C40H28S — CID 149060144

IUPAC4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene
SMILESC1=CC2=c3ccccc3=C(C3=CCCc4c3sc3c(-c5cc6ccccc6c6ccccc56)cccc43)CC2C=C1
InChIInChI=1S/C40H28S/c1-3-13-27-25(11-1)23-37(31-17-7-5-15-29(27)31)35-21-9-19-33-34-20-10-22-36(40(34)41-39(33)35)38-24-26-12-2-4-14-28(26)30-16-6-8-18-32(30)38/h1-9,11-19,21-23,26H,10,20,24H2
InChIKeyQLPLXKYCBJNVHY-UHFFFAOYSA-N
MW540.73 g/mol
LogP9.35
Rot. Bonds2

About 4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene

4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene (PubChem CID 149060144) has the molecular formula C40H28S and a molecular weight of 540.73 g/mol. Its IUPAC name is 4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene.

Molecular Properties

Compound Name4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene
PubChem CID149060144
Molecular FormulaC40H28S
Molecular Weight540.73 g/mol
Exact Mass540.19
IUPAC Name4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene
SMILESC1=CC2=c3ccccc3=C(C3=CCCc4c3sc3c(-c5cc6ccccc6c6ccccc56)cccc43)CC2C=C1
InChIInChI=1S/C40H28S/c1-3-13-27-25(11-1)23-37(31-17-7-5-15-29(27)31)35-21-9-19-33-34-20-10-22-36(40(34)41-39(33)35)38-24-26-12-2-4-14-28(26)30-16-6-8-18-32(30)38/h1-9,11-19,21-23,26H,10,20,24H2
InChIKeyQLPLXKYCBJNVHY-UHFFFAOYSA-N
XLogP9.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.73
LogP ≤ 59.35
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

N-[4-(10,10a-dihydrophenanthren-9-yl)phenyl]-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline
CID 167235155
2,4-di(dibenzothiophen-4-yl)-6-(2-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 167349299
6-fluoranthen-3-yl-1-phenanthren-9-yldibenzothiophene
CID 129100809
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
CID 155481026
ethane;9-naphthalen-1-yl-4a,10-dihydroanthracene
CID 143793732
2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 142343130
9-naphthalen-1-ylphenanthrene
CID 20606742
6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine
CID 129201260
2-cyclohexa-2,4-dien-1-yl-4-(3-dibenzofuran-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
CID 167030413
2-dibenzothiophen-1-yl-4,6-di(phenanthren-9-yl)-1,3,5-triazine
CID 139304980
9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-naphthalen-1-yl-2,3-dihydroanthracene
CID 123176490
2-(2-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(7,8-dihydrophenanthren-9-yl)-6-phenyl-1,3,5-triazine
CID 167007336

Frequently Asked Questions

What is the IUPAC name of 4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene?
The IUPAC name of 4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene (CID 149060144) is 4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene.
What is the SMILES notation for 4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene?
The canonical SMILES for 4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene is C1=CC2=c3ccccc3=C(C3=CCCc4c3sc3c(-c5cc6ccccc6c6ccccc56)cccc43)CC2C=C1.
What is the InChIKey of 4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene?
The InChIKey is QLPLXKYCBJNVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28S/c1-3-13-27-25(11-1)23-37(31-17-7-5-15-29(27)31)35-21-9-19-33-34-20-10-22-36(40(34)41-39(33)35)38-24-26-12-2-4-14-28(26)30-16-6-8-18-32(30)38/h1-9,11-19,21-23,26H,10,20,24H2.
What are the key properties of 4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene?
4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene has a molecular weight of 540.73 g/mol, XLogP of 9.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,10a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,2-dihydrodibenzothiophene is sourced from PubChem (CID 149060144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).