2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene

C46H28S — CID 162423752

IUPAC2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4sc5ccc(-c6cc7ccccc7c7ccccc67)cc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C46H28S/c1-2-12-29(13-3-1)45-36-18-8-10-20-38(36)46(39-21-11-9-19-37(39)45)32-23-25-44-42(28-32)41-27-31(22-24-43(41)47-44)40-26-30-14-4-5-15-33(30)34-16-6-7-17-35(34)40/h1-28H
InChIKeyMDJPEWYCYGMFHV-UHFFFAOYSA-N
MW612.80 g/mol
LogP13.67
Rot. Bonds3

About 2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene

2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene (PubChem CID 162423752) has the molecular formula C46H28S and a molecular weight of 612.80 g/mol. Its IUPAC name is 2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene.

Molecular Properties

Compound Name2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene
PubChem CID162423752
Molecular FormulaC46H28S
Molecular Weight612.80 g/mol
Exact Mass612.19
IUPAC Name2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4sc5ccc(-c6cc7ccccc7c7ccccc67)cc5c4c3)c3ccccc23)cc1
InChIInChI=1S/C46H28S/c1-2-12-29(13-3-1)45-36-18-8-10-20-38(36)46(39-21-11-9-19-37(39)45)32-23-25-44-42(28-32)41-27-31(22-24-43(41)47-44)40-26-30-14-4-5-15-33(30)34-16-6-7-17-35(34)40/h1-28H
InChIKeyMDJPEWYCYGMFHV-UHFFFAOYSA-N
XLogP13.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
19-[10-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]-23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 153472144
2-phenanthren-9-yl-10-(3-phenylphenyl)-9-(4-phenylphenyl)anthracene
CID 59002225
9,10-bis(4-phenanthren-9-ylphenyl)-2-phenylanthracene
CID 58323001
9-[8-(3-phenanthren-9-ylphenyl)naphthalen-2-yl]-10-phenylanthracene
CID 144837293
2-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]triphenylene
CID 59583053
9-phenanthren-9-yl-10-phenylanthracene
CID 59592440
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273171
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
CID 169065452
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373

Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene?
The IUPAC name of 2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene (CID 162423752) is 2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene.
What is the SMILES notation for 2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene?
The canonical SMILES for 2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene is c1ccc(-c2c3ccccc3c(-c3ccc4sc5ccc(-c6cc7ccccc7c7ccccc67)cc5c4c3)c3ccccc23)cc1.
What is the InChIKey of 2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene?
The InChIKey is MDJPEWYCYGMFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28S/c1-2-12-29(13-3-1)45-36-18-8-10-20-38(36)46(39-21-11-9-19-37(39)45)32-23-25-44-42(28-32)41-27-31(22-24-43(41)47-44)40-26-30-14-4-5-15-33(30)34-16-6-7-17-35(34)40/h1-28H.
What are the key properties of 2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene?
2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene has a molecular weight of 612.80 g/mol, XLogP of 13.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-9-yl-8-(10-phenylanthracen-9-yl)dibenzothiophene is sourced from PubChem (CID 162423752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).