3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine

C34H29N3S — CID 156670439

IUPAC3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine
SMILESCC(C)(C)c1ccc(N2c3ccccc3NC2c2cnc3c(c2)sc2ccccc23)c(-c2ccccc2)c1
InChIInChI=1S/C34H29N3S/c1-34(2,3)24-17-18-28(26(20-24)22-11-5-4-6-12-22)37-29-15-9-8-14-27(29)36-33(37)23-19-31-32(35-21-23)25-13-7-10-16-30(25)38-31/h4-21,33,36H,1-3H3
InChIKeyWYEOIDZKNROXAO-UHFFFAOYSA-N
MW511.69 g/mol
LogP9.68
Rot. Bonds3

About 3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine

3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine (PubChem CID 156670439) has the molecular formula C34H29N3S and a molecular weight of 511.69 g/mol. Its IUPAC name is 3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine
PubChem CID156670439
Molecular FormulaC34H29N3S
Molecular Weight511.69 g/mol
Exact Mass511.21
IUPAC Name3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine
SMILESCC(C)(C)c1ccc(N2c3ccccc3NC2c2cnc3c(c2)sc2ccccc23)c(-c2ccccc2)c1
InChIInChI=1S/C34H29N3S/c1-34(2,3)24-17-18-28(26(20-24)22-11-5-4-6-12-22)37-29-15-9-8-14-27(29)36-33(37)23-19-31-32(35-21-23)25-13-7-10-16-30(25)38-31/h4-21,33,36H,1-3H3
InChIKeyWYEOIDZKNROXAO-UHFFFAOYSA-N
XLogP9.68
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine
CID 176644320
4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 140903068
1-(4-tert-butyl-2-phenylphenyl)pyrrolidine
CID 168512270
17-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-11-dibenzothiophen-2-yl-21-thia-8-aza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
CID 174008147
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene
CID 174123631
3-[4-(3-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-1,2-dihydrobenzimidazole
CID 130241480
23-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene
CID 174123626
18-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-15-(4-tert-butyl-2-phenylphenyl)-5-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
CID 174008206
20-(4-tert-butyl-2-phenylphenyl)-17-dibenzothiophen-1-yl-5,5,30,30-tetramethyl-20-aza-1-boranonacyclo[17.14.1.02,14.04,12.06,11.015,34.021,33.023,31.024,29]tetratriaconta-2,4(12),6,8,10,13,15(34),16,18,21,23(31),24,26,28,32-pentadecaene
CID 174008491
5,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170723688
11,17-bis[4-(1-benzothiophen-3-yl)-2-phenylphenyl]-5,23-ditert-butyl-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
CID 171604827
3-(4-tert-butyl-2-phenylphenyl)-2-(3H-dibenzothiophen-3-id-2-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 156657784

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine (CID 156670439) is 3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine is CC(C)(C)c1ccc(N2c3ccccc3NC2c2cnc3c(c2)sc2ccccc23)c(-c2ccccc2)c1.
What is the InChIKey of 3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is WYEOIDZKNROXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3S/c1-34(2,3)24-17-18-28(26(20-24)22-11-5-4-6-12-22)37-29-15-9-8-14-27(29)36-33(37)23-19-31-32(35-21-23)25-13-7-10-16-30(25)38-31/h4-21,33,36H,1-3H3.
What are the key properties of 3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine?
3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 511.69 g/mol, XLogP of 9.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butyl-2-phenylphenyl)-1,2-dihydrobenzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 156670439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).