10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole

C42H34N4OS — CID 168857572

IUPAC10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole
SMILESCC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(N5CN(c6ccccc6)c6ccccc65)c4)ccc3c3sc4ccccc4c32)c1
InChIInChI=1S/C42H34N4OS/c1-42(2,3)28-22-23-43-39(24-28)46-37-26-32(20-21-33(37)41-40(46)34-16-7-10-19-38(34)48-41)47-31-15-11-14-30(25-31)45-27-44(29-12-5-4-6-13-29)35-17-8-9-18-36(35)45/h4-26H,27H2,1-3H3
InChIKeyVKNIDXUFPCBYNJ-UHFFFAOYSA-N
MW642.83 g/mol
LogP11.73
Rot. Bonds5

About 10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole

10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole (PubChem CID 168857572) has the molecular formula C42H34N4OS and a molecular weight of 642.83 g/mol. Its IUPAC name is 10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole
PubChem CID168857572
Molecular FormulaC42H34N4OS
Molecular Weight642.83 g/mol
Exact Mass642.25
IUPAC Name10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole
SMILESCC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(N5CN(c6ccccc6)c6ccccc65)c4)ccc3c3sc4ccccc4c32)c1
InChIInChI=1S/C42H34N4OS/c1-42(2,3)28-22-23-43-39(24-28)46-37-26-32(20-21-33(37)41-40(46)34-16-7-10-19-38(34)48-41)47-31-15-11-14-30(25-31)45-27-44(29-12-5-4-6-13-29)35-17-8-9-18-36(35)45/h4-26H,27H2,1-3H3
InChIKeyVKNIDXUFPCBYNJ-UHFFFAOYSA-N
XLogP11.73
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole
CID 155794717
9-(4-tert-butyl-2-pyridinyl)-2-[3-(1-dibenzothiophen-4-yl-2H-imidazo[4,5-c]pyridin-3-yl)phenoxy]carbazole
CID 176782306
12-(4-tert-butyl-2-pyridinyl)-10-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176782083
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
16-(4-tert-butyl-2-pyridinyl)-19-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]phenoxy]-24-thia-16-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
CID 168857606
3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
CID 176641983
2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155652676
9-(4-tert-butyl-2-pyridinyl)-2-[3-(1-dibenzothiophen-1-yl-2H-imidazo[4,5-c]pyridin-3-yl)phenoxy]carbazole
CID 176782056
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
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
CID 159074989
3-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methyl-[1]benzothiolo[3,2-c]carbazole
CID 176642136
6-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-3-pyridin-2-yl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 168857750

Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole (CID 168857572) is 10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole is CC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(N5CN(c6ccccc6)c6ccccc65)c4)ccc3c3sc4ccccc4c32)c1.
What is the InChIKey of 10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole?
The InChIKey is VKNIDXUFPCBYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4OS/c1-42(2,3)28-22-23-43-39(24-28)46-37-26-32(20-21-33(37)41-40(46)34-16-7-10-19-38(34)48-41)47-31-15-11-14-30(25-31)45-27-44(29-12-5-4-6-13-29)35-17-8-9-18-36(35)45/h4-26H,27H2,1-3H3.
What are the key properties of 10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole?
10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole has a molecular weight of 642.83 g/mol, XLogP of 11.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 168857572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).