2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole

C63H41N5OS — CID 144624155

IUPAC2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
SMILESC1=Cc2oc3c(-c4ccc(-c5nc6c(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)ccc(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)c6s5)cc4)cccc3c2CC1
InChIInChI=1S/C63H41N5OS/c1-3-14-46(15-4-1)67-55-23-10-8-21-53(55)64-61(67)43-32-26-40(27-33-43)48-38-39-50(42-28-34-44(35-29-42)62-65-54-22-9-11-24-56(54)68(62)47-16-5-2-6-17-47)60-58(48)66-63(70-60)45-36-30-41(31-37-45)49-19-13-20-52-51-18-7-12-25-57(51)69-59(49)52/h1-6,8-17,19-39H,7,18H2
InChIKeyNSHFFIAVPBWQGO-UHFFFAOYSA-N
MW916.12 g/mol
LogP16.68
Rot. Bonds8

About 2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole

2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 144624155) has the molecular formula C63H41N5OS and a molecular weight of 916.12 g/mol. Its IUPAC name is 2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
PubChem CID144624155
Molecular FormulaC63H41N5OS
Molecular Weight916.12 g/mol
Exact Mass915.30
IUPAC Name2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
SMILESC1=Cc2oc3c(-c4ccc(-c5nc6c(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)ccc(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)c6s5)cc4)cccc3c2CC1
InChIInChI=1S/C63H41N5OS/c1-3-14-46(15-4-1)67-55-23-10-8-21-53(55)64-61(67)43-32-26-40(27-33-43)48-38-39-50(42-28-34-44(35-29-42)62-65-54-22-9-11-24-56(54)68(62)47-16-5-2-6-17-47)60-58(48)66-63(70-60)45-36-30-41(31-37-45)49-19-13-20-52-51-18-7-12-25-57(51)69-59(49)52/h1-6,8-17,19-39H,7,18H2
InChIKeyNSHFFIAVPBWQGO-UHFFFAOYSA-N
XLogP16.68
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.12
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole with MolForge

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Related Compounds

CID 159393370
CID 159393370
12-[4-(6-Fluorodibenzofuran-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 163510732
12-[4,6-Bis(6-fluorodibenzofuran-4-yl)-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 163659390
4-Methyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-8-phenyl-2-(trifluoromethyl)-[1]benzofuro[3,2-e][1,3]benzothiazole
CID 172136336
8-Methyl-9-[1-methyl-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g][1,3]benzothiazole
CID 172136353
16-Fluoro-5-phenyl-18-[4-(9-phenylcarbazol-2-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-11-oxa-4-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086031
1-Dibenzothiophen-2-yl-2-[8-(3,5-difluorophenyl)dibenzofuran-4-yl]benzimidazole
CID 156657230
1-Dibenzothiophen-2-yl-2-(6-fluoro-8-phenyldibenzofuran-4-yl)benzimidazole
CID 156657803
1-Dibenzothiophen-2-yl-2-[7-(3-fluorophenyl)dibenzofuran-2-yl]benzimidazole
CID 156659802
2-[7-(8-Fluorodibenzofuran-3-yl)dibenzothiophen-4-yl]-1-(2-phenylphenyl)benzimidazole
CID 156660111
1-Dibenzofuran-4-yl-2-(7-fluoro-1-methyldibenzothiophen-4-yl)benzimidazole
CID 156660303
8-(1-Dibenzofuran-4-ylbenzimidazol-2-yl)-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine
CID 156671031

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (CID 144624155) is 2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is C1=Cc2oc3c(-c4ccc(-c5nc6c(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)ccc(-c7ccc(-c8nc9ccccc9n8-c8ccccc8)cc7)c6s5)cc4)cccc3c2CC1.
What is the InChIKey of 2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is NSHFFIAVPBWQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N5OS/c1-3-14-46(15-4-1)67-55-23-10-8-21-53(55)64-61(67)43-32-26-40(27-33-43)48-38-39-50(42-28-34-44(35-29-42)62-65-54-22-9-11-24-56(54)68(62)47-16-5-2-6-17-47)60-58(48)66-63(70-60)45-36-30-41(31-37-45)49-19-13-20-52-51-18-7-12-25-57(51)69-59(49)52/h1-6,8-17,19-39H,7,18H2.
What are the key properties of 2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 916.12 g/mol, XLogP of 16.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8,9-dihydrodibenzofuran-4-yl)phenyl]-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 144624155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).