2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C48H32N4S — CID 163542028

IUPAC2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=Cc2c(nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc2-c2ccc(-c3nc(-c4ccccc4)c4sc5ccccc5c4n3)cc2)CC1
InChIInChI=1S/C48H32N4S/c1-4-14-31(15-5-1)36-28-37(32-16-6-2-7-17-32)30-38(29-36)48-49-41-22-12-10-20-39(41)43(50-48)34-24-26-35(27-25-34)47-51-44(33-18-8-3-9-19-33)46-45(52-47)40-21-11-13-23-42(40)53-46/h1-11,13-21,23-30H,12,22H2
InChIKeyFBXPTBSLUXODOM-UHFFFAOYSA-N
MW696.88 g/mol
LogP12.60
Rot. Bonds6

About 2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163542028) has the molecular formula C48H32N4S and a molecular weight of 696.88 g/mol. Its IUPAC name is 2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163542028
Molecular FormulaC48H32N4S
Molecular Weight696.88 g/mol
Exact Mass696.23
IUPAC Name2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=Cc2c(nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc2-c2ccc(-c3nc(-c4ccccc4)c4sc5ccccc5c4n3)cc2)CC1
InChIInChI=1S/C48H32N4S/c1-4-14-31(15-5-1)36-28-37(32-16-6-2-7-17-32)30-38(29-36)48-49-41-22-12-10-20-39(41)43(50-48)34-24-26-35(27-25-34)47-51-44(33-18-8-3-9-19-33)46-45(52-47)40-21-11-13-23-42(40)53-46/h1-11,13-21,23-30H,12,22H2
InChIKeyFBXPTBSLUXODOM-UHFFFAOYSA-N
XLogP12.60
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 134182667
11-[3-[4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),7,11,13,15,17,19-nonaene
CID 163770489
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493
2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 161027703
2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210532
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229346

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 163542028) is 2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is C1=Cc2c(nc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc2-c2ccc(-c3nc(-c4ccccc4)c4sc5ccccc5c4n3)cc2)CC1.
What is the InChIKey of 2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is FBXPTBSLUXODOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4S/c1-4-14-31(15-5-1)36-28-37(32-16-6-2-7-17-32)30-38(29-36)48-49-41-22-12-10-20-39(41)43(50-48)34-24-26-35(27-25-34)47-51-44(33-18-8-3-9-19-33)46-45(52-47)40-21-11-13-23-42(40)53-46/h1-11,13-21,23-30H,12,22H2.
What are the key properties of 2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 696.88 g/mol, XLogP of 12.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-diphenylphenyl)-7,8-dihydroquinazolin-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163542028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).