12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole

C41H34N4OS — CID 176782083

IUPAC12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole
SMILESCN1CN(c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21
InChIInChI=1S/C41H34N4OS/c1-41(2,3)26-20-21-42-38(22-26)45-35-24-29(46-28-11-9-10-27(23-28)44-25-43(4)33-13-6-7-14-34(33)44)16-17-30(35)31-18-19-37-39(40(31)45)32-12-5-8-15-36(32)47-37/h5-24H,25H2,1-4H3
InChIKeyIXAKFQFAWGVGHX-UHFFFAOYSA-N
MW630.82 g/mol
LogP11.18
Rot. Bonds4

About 12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole

12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 176782083) has the molecular formula C41H34N4OS and a molecular weight of 630.82 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole
PubChem CID176782083
Molecular FormulaC41H34N4OS
Molecular Weight630.82 g/mol
Exact Mass630.25
IUPAC Name12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole
SMILESCN1CN(c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21
InChIInChI=1S/C41H34N4OS/c1-41(2,3)26-20-21-42-38(22-26)45-35-24-29(46-28-11-9-10-27(23-28)44-25-43(4)33-13-6-7-14-34(33)44)16-17-30(35)31-18-19-37-39(40(31)45)32-12-5-8-15-36(32)47-37/h5-24H,25H2,1-4H3
InChIKeyIXAKFQFAWGVGHX-UHFFFAOYSA-N
XLogP11.18
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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
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
2-[3-(6-tert-butyl-3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606525
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-[[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

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole (CID 176782083) is 12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole is CN1CN(c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2ccccc21.
What is the InChIKey of 12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is IXAKFQFAWGVGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N4OS/c1-41(2,3)26-20-21-42-38(22-26)45-35-24-29(46-28-11-9-10-27(23-28)44-25-43(4)33-13-6-7-14-34(33)44)16-17-30(35)31-18-19-37-39(40(31)45)32-12-5-8-15-36(32)47-37/h5-24H,25H2,1-4H3.
What are the key properties of 12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole?
12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 630.82 g/mol, XLogP of 11.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 176782083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).