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

C45H38N4OS2 — CID 176783804

IUPAC12-(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
SMILESCC(C)N1CN(c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2sc3ccccc3c21
InChIInChI=1S/C45H38N4OS2/c1-27(2)47-26-48(44-43(47)35-14-7-9-16-38(35)52-44)29-11-10-12-30(24-29)50-31-17-18-32-33-19-20-39-41(34-13-6-8-15-37(34)51-39)42(33)49(36(32)25-31)40-23-28(21-22-46-40)45(3,4)5/h6-25,27H,26H2,1-5H3
InChIKeyXTNPKCJTRUXHCL-UHFFFAOYSA-N
MW714.96 g/mol
LogP13.18
Rot. Bonds5

About 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

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 (PubChem CID 176783804) has the molecular formula C45H38N4OS2 and a molecular weight of 714.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID176783804
Molecular FormulaC45H38N4OS2
Molecular Weight714.96 g/mol
Exact Mass714.25
IUPAC Name12-(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
SMILESCC(C)N1CN(c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2sc3ccccc3c21
InChIInChI=1S/C45H38N4OS2/c1-27(2)47-26-48(44-43(47)35-14-7-9-16-38(35)52-44)29-11-10-12-30(24-29)50-31-17-18-32-33-19-20-39-41(34-13-6-8-15-37(34)51-39)42(33)49(36(32)25-31)40-23-28(21-22-46-40)45(3,4)5/h6-25,27H,26H2,1-5H3
InChIKeyXTNPKCJTRUXHCL-UHFFFAOYSA-N
XLogP13.18
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.96
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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

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
12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176782083
3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline
CID 176783899
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
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
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
10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176782568
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
1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole
CID 155794717

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CN(c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2sc3ccccc3c21.
What is the InChIKey of 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?
The InChIKey is XTNPKCJTRUXHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N4OS2/c1-27(2)47-26-48(44-43(47)35-14-7-9-16-38(35)52-44)29-11-10-12-30(24-29)50-31-17-18-32-33-19-20-39-41(34-13-6-8-15-37(34)51-39)42(33)49(36(32)25-31)40-23-28(21-22-46-40)45(3,4)5/h6-25,27H,26H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 714.96 g/mol, XLogP of 13.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176783804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).