4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline

C48H28N2S2 — CID 155793761

IUPAC4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline
SMILESc1cc(-c2ccc3c(ccc4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)ncnc43)c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C48H28N2S2/c1-3-19-43-38(13-1)40-17-7-15-36(47(40)51-43)31-10-5-9-29(25-31)30-21-23-35-33(26-30)22-24-42-45(49-28-50-46(35)42)34-12-6-11-32(27-34)37-16-8-18-41-39-14-2-4-20-44(39)52-48(37)41/h1-28H
InChIKeyBIJJLYJOVVOVMM-UHFFFAOYSA-N
MW696.90 g/mol
LogP14.19
Rot. Bonds4

About 4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline

4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline (PubChem CID 155793761) has the molecular formula C48H28N2S2 and a molecular weight of 696.90 g/mol. Its IUPAC name is 4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline.

Molecular Properties

Compound Name4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline
PubChem CID155793761
Molecular FormulaC48H28N2S2
Molecular Weight696.90 g/mol
Exact Mass696.17
IUPAC Name4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline
SMILESc1cc(-c2ccc3c(ccc4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)ncnc43)c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C48H28N2S2/c1-3-19-43-38(13-1)40-17-7-15-36(47(40)51-43)31-10-5-9-29(25-31)30-21-23-35-33(26-30)22-24-42-45(49-28-50-46(35)42)34-12-6-11-32(27-34)37-16-8-18-41-39-14-2-4-20-44(39)52-48(37)41/h1-28H
InChIKeyBIJJLYJOVVOVMM-UHFFFAOYSA-N
XLogP14.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(6-phenyldibenzothiophen-4-yl)phenyl]benzo[h]quinazoline;8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(8-phenyldibenzothiophen-4-yl)phenyl]benzo[h]quinazoline
CID 157311899
8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 129291457
4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291463
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485304
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-(3-dibenzothiophen-4-ylphenyl)-8-[3-phenyl-5-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 170655080
4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578992
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4-(3-phenanthren-9-ylphenyl)dibenzothiophene;4-[4-[3-[3-(3-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene;4-[4-[3-[3-(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene
CID 157203788

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline?
The IUPAC name of 4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline (CID 155793761) is 4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline.
What is the SMILES notation for 4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline?
The canonical SMILES for 4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline is c1cc(-c2ccc3c(ccc4c(-c5cccc(-c6cccc7c6sc6ccccc67)c5)ncnc43)c2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline?
The InChIKey is BIJJLYJOVVOVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2S2/c1-3-19-43-38(13-1)40-17-7-15-36(47(40)51-43)31-10-5-9-29(25-31)30-21-23-35-33(26-30)22-24-42-45(49-28-50-46(35)42)34-12-6-11-32(27-34)37-16-8-18-41-39-14-2-4-20-44(39)52-48(37)41/h1-28H.
What are the key properties of 4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline?
4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline has a molecular weight of 696.90 g/mol, XLogP of 14.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline is sourced from PubChem (CID 155793761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).