3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene

C40H26S — CID 146269874

IUPAC3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene
SMILESC1=Cc2c(c(-c3cc4ccccc4c4ccccc34)c3ccccc3c2-c2ccc3c(c2)sc2ccccc23)CC1
InChIInChI=1S/C40H26S/c1-2-12-27-25(11-1)23-36(29-14-4-3-13-28(27)29)40-34-18-7-5-16-32(34)39(33-17-6-8-19-35(33)40)26-21-22-31-30-15-9-10-20-37(30)41-38(31)24-26/h1-7,9-18,20-24H,8,19H2
InChIKeyCQTBRVDVKFOKRP-UHFFFAOYSA-N
MW538.72 g/mol
LogP11.81
Rot. Bonds2

About 3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene

3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene (PubChem CID 146269874) has the molecular formula C40H26S and a molecular weight of 538.72 g/mol. Its IUPAC name is 3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene.

Molecular Properties

Compound Name3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene
PubChem CID146269874
Molecular FormulaC40H26S
Molecular Weight538.72 g/mol
Exact Mass538.18
IUPAC Name3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene
SMILESC1=Cc2c(c(-c3cc4ccccc4c4ccccc34)c3ccccc3c2-c2ccc3c(c2)sc2ccccc23)CC1
InChIInChI=1S/C40H26S/c1-2-12-27-25(11-1)23-36(29-14-4-3-13-28(27)29)40-34-18-7-5-16-32(34)39(33-17-6-8-19-35(33)40)26-21-22-31-30-15-9-10-20-37(30)41-38(31)24-26/h1-7,9-18,20-24H,8,19H2
InChIKeyCQTBRVDVKFOKRP-UHFFFAOYSA-N
XLogP11.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 511.81
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

2-[10-(3,5-diphenylphenyl)-3,4-dihydroanthracen-9-yl]dibenzothiophene;ethane
CID 142424800
3-[12-(6,7-dihydrodibenzothiophen-3-yl)tetracen-5-yl]dibenzothiophene
CID 89016439
2-phenyl-8-(10-phenyl-3,4-dihydroanthracen-9-yl)dibenzothiophene
CID 155028360
5-[10-(3-naphthalen-2-ylphenyl)-1,2-dihydroanthracen-9-yl]benzo[c]phenanthrene
CID 143811534
6-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthrene
CID 142424511
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646
21-(10-naphthalen-2-ylanthracen-9-yl)-6-(10-naphthalen-2-yl-3,4-dihydroanthracen-9-yl)-3,24-dithiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),21-decaene
CID 146993823
9-phenyl-3-[10-[7-[10-(9-phenylcarbazol-3-yl)anthracen-9-yl]dibenzothiophen-4-yl]-1,2-dihydroanthracen-9-yl]carbazole
CID 166689866
2-[9-[3-(1,2-dihydrophenanthren-9-yl)phenyl]-10-(3-phenanthren-9-ylphenyl)-7,8-dihydroanthracen-2-yl]dibenzofuran
CID 146668989
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833
3-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene
CID 146350658
2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene
CID 89132816

Frequently Asked Questions

What is the IUPAC name of 3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene?
The IUPAC name of 3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene (CID 146269874) is 3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene.
What is the SMILES notation for 3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene?
The canonical SMILES for 3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene is C1=Cc2c(c(-c3cc4ccccc4c4ccccc34)c3ccccc3c2-c2ccc3c(c2)sc2ccccc23)CC1.
What is the InChIKey of 3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene?
The InChIKey is CQTBRVDVKFOKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26S/c1-2-12-27-25(11-1)23-36(29-14-4-3-13-28(27)29)40-34-18-7-5-16-32(34)39(33-17-6-8-19-35(33)40)26-21-22-31-30-15-9-10-20-37(30)41-38(31)24-26/h1-7,9-18,20-24H,8,19H2.
What are the key properties of 3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene?
3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene has a molecular weight of 538.72 g/mol, XLogP of 11.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene is sourced from PubChem (CID 146269874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).