1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole

C43H34N4O2S — CID 176782107

IUPAC1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole
SMILESCN1CN(c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2c1oc1ccccc21
InChIInChI=1S/C43H34N4O2S/c1-43(2,3)26-20-21-44-38(22-26)47-34-24-29(16-17-30(34)31-18-19-37-39(40(31)47)33-13-6-8-15-36(33)50-37)48-28-11-9-10-27(23-28)46-25-45(4)42-41(46)32-12-5-7-14-35(32)49-42/h5-24H,25H2,1-4H3
InChIKeyROJYPQJAIPXVSA-UHFFFAOYSA-N
MW670.84 g/mol
LogP11.93
Rot. Bonds4

About 1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole

1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole (PubChem CID 176782107) has the molecular formula C43H34N4O2S and a molecular weight of 670.84 g/mol. Its IUPAC name is 1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole.

Molecular Properties

Compound Name1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole
PubChem CID176782107
Molecular FormulaC43H34N4O2S
Molecular Weight670.84 g/mol
Exact Mass670.24
IUPAC Name1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole
SMILESCN1CN(c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2c1oc1ccccc21
InChIInChI=1S/C43H34N4O2S/c1-43(2,3)26-20-21-44-38(22-26)47-34-24-29(16-17-30(34)31-18-19-37-39(40(31)47)33-13-6-8-15-36(33)50-37)48-28-11-9-10-27(23-28)46-25-45(4)42-41(46)32-12-5-7-14-35(32)49-42/h5-24H,25H2,1-4H3
InChIKeyROJYPQJAIPXVSA-UHFFFAOYSA-N
XLogP11.93
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole with MolForge

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Related Compounds

3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole
CID 176783118
12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176782083
12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176783055
3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline
CID 176783899
12-(4-tert-butyl-2-pyridinyl)-10-[3-(1-propan-2-yl-2H-[1]benzothiolo[2,3-d]imidazol-3-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176783804
10-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176783090
12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176782184
10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176782568
3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-methyl-2H-[1]benzofuro[3,2-e]benzimidazole
CID 155794780
17-[3-(3-tert-butyl-2H-benzimidazol-1-yl)phenoxy]-14-(4-tert-butyl-2-pyridinyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 176781887
9-(4-tert-butyl-2-pyridinyl)-2-[3-(1-dibenzothiophen-1-yl-2H-imidazo[4,5-c]pyridin-3-yl)phenoxy]carbazole
CID 176782056
10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole
CID 168857572

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole?
The IUPAC name of 1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole (CID 176782107) is 1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole.
What is the SMILES notation for 1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole?
The canonical SMILES for 1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole is CN1CN(c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2c1oc1ccccc21.
What is the InChIKey of 1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole?
The InChIKey is ROJYPQJAIPXVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N4O2S/c1-43(2,3)26-20-21-44-38(22-26)47-34-24-29(16-17-30(34)31-18-19-37-39(40(31)47)33-13-6-8-15-36(33)50-37)48-28-11-9-10-27(23-28)46-25-45(4)42-41(46)32-12-5-7-14-35(32)49-42/h5-24H,25H2,1-4H3.
What are the key properties of 1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole?
1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole has a molecular weight of 670.84 g/mol, XLogP of 11.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-3-methyl-2H-[1]benzofuro[2,3-d]imidazole is sourced from PubChem (CID 176782107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).