4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine

C50H34N4S — CID 118100245

IUPAC4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2nc(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)c21
InChIInChI=1S/C50H34N4S/c1-50(2)40-25-8-6-22-39(40)46-44(50)45(32-16-12-15-31(29-32)36-23-14-24-38-37-21-7-11-28-43(37)55-47(36)38)52-48(53-46)33-17-13-18-34(30-33)49-51-41-26-9-10-27-42(41)54(49)35-19-4-3-5-20-35/h3-30H,1-2H3
InChIKeyYCWAIKAPZXUNLR-UHFFFAOYSA-N
MW722.92 g/mol
LogP13.16
Rot. Bonds5

About 4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine

4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine (PubChem CID 118100245) has the molecular formula C50H34N4S and a molecular weight of 722.92 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine
PubChem CID118100245
Molecular FormulaC50H34N4S
Molecular Weight722.92 g/mol
Exact Mass722.25
IUPAC Name4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2nc(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)c21
InChIInChI=1S/C50H34N4S/c1-50(2)40-25-8-6-22-39(40)46-44(50)45(32-16-12-15-31(29-32)36-23-14-24-38-37-21-7-11-28-43(37)55-47(36)38)52-48(53-46)33-17-13-18-34(30-33)49-51-41-26-9-10-27-42(41)54(49)35-19-4-3-5-20-35/h3-30H,1-2H3
InChIKeyYCWAIKAPZXUNLR-UHFFFAOYSA-N
XLogP13.16
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.92
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine
CID 118100174
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine
CID 118100295
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
2-[3-[4-(3-dibenzofuran-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzothiazole;2-[4-[4-(3-dibenzofuran-4-ylphenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]phenyl]-1,3-benzoxazole;4-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine
CID 161006828
2-(3-carbazol-9-ylphenyl)-5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidine;2-(3-carbazol-9-ylphenyl)-5,5-dimethyl-4-(3-phenylphenyl)indeno[1,2-d]pyrimidine;2-(3-dibenzofuran-4-ylphenyl)-5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidine;2-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidine
CID 159915916
2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole
CID 146917038
2-(4-dibenzothiophen-4-yl-2-ethylphenyl)-1-phenylbenzimidazole
CID 58309530
11-[3-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 130334510
6-dibenzothiophen-4-yl-10-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4(9),5,7,11,14(22),16,18,20-decaene
CID 90270315
2-(3-carbazol-9-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine
CID 118100168
11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 130333924
2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole
CID 147878529

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine (CID 118100245) is 4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine is CC1(C)c2ccccc2-c2nc(-c3cccc(-c4nc5ccccc5n4-c4ccccc4)c3)nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)c21.
What is the InChIKey of 4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine?
The InChIKey is YCWAIKAPZXUNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4S/c1-50(2)40-25-8-6-22-39(40)46-44(50)45(32-16-12-15-31(29-32)36-23-14-24-38-37-21-7-11-28-43(37)55-47(36)38)52-48(53-46)33-17-13-18-34(30-33)49-51-41-26-9-10-27-42(41)54(49)35-19-4-3-5-20-35/h3-30H,1-2H3.
What are the key properties of 4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine?
4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine has a molecular weight of 722.92 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-ylphenyl)-5,5-dimethyl-2-[3-(1-phenylbenzimidazol-2-yl)phenyl]indeno[1,2-d]pyrimidine is sourced from PubChem (CID 118100245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).