4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine

C41H26N4S — CID 122628911

IUPAC4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc6ccccc6n5-c5ccccc5)c4)c3)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C41H26N4S/c1-3-13-27(14-4-1)38-37-33-21-7-10-24-36(33)46-41(37)44-39(43-38)30-17-11-15-28(25-30)29-16-12-18-31(26-29)40-42-34-22-8-9-23-35(34)45(40)32-19-5-2-6-20-32/h1-26H
InChIKeyGRPNBVVTRRCBLY-UHFFFAOYSA-N
MW606.75 g/mol
LogP10.85
Rot. Bonds5

About 4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine

4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 122628911) has the molecular formula C41H26N4S and a molecular weight of 606.75 g/mol. Its IUPAC name is 4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID122628911
Molecular FormulaC41H26N4S
Molecular Weight606.75 g/mol
Exact Mass606.19
IUPAC Name4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc6ccccc6n5-c5ccccc5)c4)c3)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C41H26N4S/c1-3-13-27(14-4-1)38-37-33-21-7-10-24-36(33)46-41(37)44-39(43-38)30-17-11-15-28(25-30)29-16-12-18-31(26-29)40-42-34-22-8-9-23-35(34)45(40)32-19-5-2-6-20-32/h1-26H
InChIKeyGRPNBVVTRRCBLY-UHFFFAOYSA-N
XLogP10.85
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 154010550
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334260
2-phenyl-4-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334070
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210674
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 159843774
2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489620
2-[3-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 122628846
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159273511
2-[4-[6-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
CID 155356641

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (CID 122628911) is 4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5nc6ccccc6n5-c5ccccc5)c4)c3)nc3sc4ccccc4c23)cc1.
What is the InChIKey of 4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is GRPNBVVTRRCBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4S/c1-3-13-27(14-4-1)38-37-33-21-7-10-24-36(33)46-41(37)44-39(43-38)30-17-11-15-28(25-30)29-16-12-18-31(26-29)40-42-34-22-8-9-23-35(34)45(40)32-19-5-2-6-20-32/h1-26H.
What are the key properties of 4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 606.75 g/mol, XLogP of 10.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 122628911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).