1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole

C53H34N4S — CID 147237634

IUPAC1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5sc6c(-c7nc8ccccc8n7-c7ccccc7)cccc6c45)n3)cc2)cc1
InChIInChI=1S/C53H34N4S/c1-4-15-35(16-5-1)37-29-31-38(32-30-37)46-34-47(40-20-12-19-39(33-40)36-17-6-2-7-18-36)55-52(54-46)43-24-14-28-49-50(43)42-23-13-25-44(51(42)58-49)53-56-45-26-10-11-27-48(45)57(53)41-21-8-3-9-22-41/h1-34H
InChIKeyCKDDYSIBFLKFCX-UHFFFAOYSA-N
MW758.95 g/mol
LogP14.19
Rot. Bonds7

About 1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole

1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole (PubChem CID 147237634) has the molecular formula C53H34N4S and a molecular weight of 758.95 g/mol. Its IUPAC name is 1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole.

Molecular Properties

Compound Name1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole
PubChem CID147237634
Molecular FormulaC53H34N4S
Molecular Weight758.95 g/mol
Exact Mass758.25
IUPAC Name1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5sc6c(-c7nc8ccccc8n7-c7ccccc7)cccc6c45)n3)cc2)cc1
InChIInChI=1S/C53H34N4S/c1-4-15-35(16-5-1)37-29-31-38(32-30-37)46-34-47(40-20-12-19-39(33-40)36-17-6-2-7-18-36)55-52(54-46)43-24-14-28-49-50(43)42-23-13-25-44(51(42)58-49)53-56-45-26-10-11-27-48(45)57(53)41-21-8-3-9-22-41/h1-34H
InChIKeyCKDDYSIBFLKFCX-UHFFFAOYSA-N
XLogP14.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.95
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-2-[6-[3-[4-[6-phenyl-2-[8-(1-phenylbenzimidazol-2-yl)-4-[3-[6-phenyl-2-[8-(1-phenylbenzimidazol-2-yl)dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]dibenzothiophen-1-yl]pyrimidin-4-yl]phenyl]phenyl]-9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]benzimidazole
CID 154970779
2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-phenylbenzimidazole
CID 152829273
2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 118507640
4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
CID 118154323
2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole
CID 147878529
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-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1-phenylbenzimidazole;2-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]phenyl]benzimidazole;1-phenyl-2-[4-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazole
CID 161378320
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
CID 148968243
2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole
CID 170532031
2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole
CID 167156845
2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole
CID 146917038
9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole;9-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-2-yl]carbazole;9-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]carbazole
CID 157448402

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole?
The IUPAC name of 1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole (CID 147237634) is 1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole.
What is the SMILES notation for 1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole?
The canonical SMILES for 1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5sc6c(-c7nc8ccccc8n7-c7ccccc7)cccc6c45)n3)cc2)cc1.
What is the InChIKey of 1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole?
The InChIKey is CKDDYSIBFLKFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4S/c1-4-15-35(16-5-1)37-29-31-38(32-30-37)46-34-47(40-20-12-19-39(33-40)36-17-6-2-7-18-36)55-52(54-46)43-24-14-28-49-50(43)42-23-13-25-44(51(42)58-49)53-56-45-26-10-11-27-48(45)57(53)41-21-8-3-9-22-41/h1-34H.
What are the key properties of 1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole?
1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole has a molecular weight of 758.95 g/mol, XLogP of 14.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]benzimidazole is sourced from PubChem (CID 147237634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).