4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine

C52H38N2S — CID 166902108

IUPAC4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2ccc(-c4ccc(-c5nc(-c6ccccc6)c6c(n5)sc5ccccc56)cc4)cc2)cc1C3(C)C
InChIInChI=1S/C52H38N2S/c1-51(2)42-16-10-8-14-37(42)40-29-45-41(30-44(40)51)38-27-26-36(28-43(38)52(45,3)4)33-20-18-31(19-21-33)32-22-24-35(25-23-32)49-53-48(34-12-6-5-7-13-34)47-39-15-9-11-17-46(39)55-50(47)54-49/h5-30H,1-4H3
InChIKeyRKQYWJXMOFVCGR-UHFFFAOYSA-N
MW722.96 g/mol
LogP14.13
Rot. Bonds4

About 4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine

4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 166902108) has the molecular formula C52H38N2S and a molecular weight of 722.96 g/mol. Its IUPAC name is 4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID166902108
Molecular FormulaC52H38N2S
Molecular Weight722.96 g/mol
Exact Mass722.28
IUPAC Name4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2ccc(-c4ccc(-c5nc(-c6ccccc6)c6c(n5)sc5ccccc56)cc4)cc2)cc1C3(C)C
InChIInChI=1S/C52H38N2S/c1-51(2)42-16-10-8-14-37(42)40-29-45-41(30-44(40)51)38-27-26-36(28-43(38)52(45,3)4)33-20-18-31(19-21-33)32-22-24-35(25-23-32)49-53-48(34-12-6-5-7-13-34)47-39-15-9-11-17-46(39)55-50(47)54-49/h5-30H,1-4H3
InChIKeyRKQYWJXMOFVCGR-UHFFFAOYSA-N
XLogP14.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.96
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166902931
5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 163553060
4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 166902555
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585757
2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166902146
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491338
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
CID 166903026
CID 166903026
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
4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 166902107
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210663
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (CID 166902108) is 4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2ccc(-c4ccc(-c5nc(-c6ccccc6)c6c(n5)sc5ccccc56)cc4)cc2)cc1C3(C)C.
What is the InChIKey of 4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is RKQYWJXMOFVCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2S/c1-51(2)42-16-10-8-14-37(42)40-29-45-41(30-44(40)51)38-27-26-36(28-43(38)52(45,3)4)33-20-18-31(19-21-33)32-22-24-35(25-23-32)49-53-48(34-12-6-5-7-13-34)47-39-15-9-11-17-46(39)55-50(47)54-49/h5-30H,1-4H3.
What are the key properties of 4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 722.96 g/mol, XLogP of 14.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 166902108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).