5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine

C41H33N3OS — CID 176644016

IUPAC5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine
SMILESCc1ccc(-c2nc3c4ccccc4ccc3n2-c2ccc3c(c2)oc2cc(C(C)C)ccc23)c2sc3nc(C(C)C)ccc3c12
InChIInChI=1S/C41H33N3OS/c1-22(2)26-11-15-29-30-16-13-27(21-36(30)45-35(29)20-26)44-34-19-12-25-8-6-7-9-28(25)38(34)43-40(44)32-14-10-24(5)37-31-17-18-33(23(3)4)42-41(31)46-39(32)37/h6-23H,1-5H3
InChIKeyYZWWLYRKGQBWOP-UHFFFAOYSA-N
MW615.80 g/mol
LogP12.06
Rot. Bonds4

About 5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine

5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine (PubChem CID 176644016) has the molecular formula C41H33N3OS and a molecular weight of 615.80 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine
PubChem CID176644016
Molecular FormulaC41H33N3OS
Molecular Weight615.80 g/mol
Exact Mass615.23
IUPAC Name5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine
SMILESCc1ccc(-c2nc3c4ccccc4ccc3n2-c2ccc3c(c2)oc2cc(C(C)C)ccc23)c2sc3nc(C(C)C)ccc3c12
InChIInChI=1S/C41H33N3OS/c1-22(2)26-11-15-29-30-16-13-27(21-36(30)45-35(29)20-26)44-34-19-12-25-8-6-7-9-28(25)38(34)43-40(44)32-14-10-24(5)37-31-17-18-33(23(3)4)42-41(31)46-39(32)37/h6-23H,1-5H3
InChIKeyYZWWLYRKGQBWOP-UHFFFAOYSA-N
XLogP12.06
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.80
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-tert-butylphenyl)-2-dibenzothiophen-4-ylbenzo[e]benzimidazole
CID 156657480
4-[3-(4-tert-butylphenyl)benzo[e]benzimidazol-2-yl]-10-fluoro-[1]benzothiolo[2,3-b]quinoline
CID 176644086
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-3-phenylimidazo[4,5-c]isoquinoline
CID 164824655
8-[1-(2,4-dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-fluoro-5-methyl-[1]benzothiolo[2,3-b]pyridine
CID 176644075
12-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 162501354
2-[dideuterio(phenyl)methyl]-8-[3-(1,3,9,9-tetramethylfluoren-2-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine
CID 176644100
12-(10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 149268876
6-naphthalen-2-yl-3-propan-2-yldibenzofuran
CID 164821911
9-[23-[3,6-di(propan-2-yl)carbazol-9-yl]-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]-3,6-di(propan-2-yl)carbazole
CID 155362841
7-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-3-yl]benzo[c]carbazole
CID 170253451
14-dibenzofuran-3-yl-9-naphthalen-2-yl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 170927828
9-dibenzofuran-3-yl-14-isoquinolin-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122594875

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine (CID 176644016) is 5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine is Cc1ccc(-c2nc3c4ccccc4ccc3n2-c2ccc3c(c2)oc2cc(C(C)C)ccc23)c2sc3nc(C(C)C)ccc3c12.
What is the InChIKey of 5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is YZWWLYRKGQBWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N3OS/c1-22(2)26-11-15-29-30-16-13-27(21-36(30)45-35(29)20-26)44-34-19-12-25-8-6-7-9-28(25)38(34)43-40(44)32-14-10-24(5)37-31-17-18-33(23(3)4)42-41(31)46-39(32)37/h6-23H,1-5H3.
What are the key properties of 5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine?
5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 615.80 g/mol, XLogP of 12.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-8-[3-(7-propan-2-yldibenzofuran-3-yl)benzo[e]benzimidazol-2-yl]-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 176644016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).