1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole

C45H42N4OS — CID 155794755

IUPAC1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole
SMILESCN1CN(c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C45H42N4OS/c1-44(2,3)28-20-21-46-41(24-28)49-37-14-10-8-12-33(37)34-17-16-31(26-39(34)49)50-32-23-29(45(4,5)6)22-30(25-32)48-27-47(7)38-19-18-36-35-13-9-11-15-40(35)51-43(36)42(38)48/h8-26H,27H2,1-7H3
InChIKeyVBZZIQBIVQJYQY-UHFFFAOYSA-N
MW686.93 g/mol
LogP12.48
Rot. Bonds4

About 1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole

1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole (PubChem CID 155794755) has the molecular formula C45H42N4OS and a molecular weight of 686.93 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole.

Molecular Properties

Compound Name1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole
PubChem CID155794755
Molecular FormulaC45H42N4OS
Molecular Weight686.93 g/mol
Exact Mass686.31
IUPAC Name1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole
SMILESCN1CN(c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C45H42N4OS/c1-44(2,3)28-20-21-46-41(24-28)49-37-14-10-8-12-33(37)34-17-16-31(26-39(34)49)50-32-23-29(45(4,5)6)22-30(25-32)48-27-47(7)38-19-18-36-35-13-9-11-15-40(35)51-43(36)42(38)48/h8-26H,27H2,1-7H3
InChIKeyVBZZIQBIVQJYQY-UHFFFAOYSA-N
XLogP12.48
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.93
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-5-methyl-16-thia-3,5,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene
CID 155794647
2-[3-tert-butyl-5-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155652641
9-(4-tert-butyl-2-pyridinyl)-2-[3-carbazol-9-yl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 155622877
2-[3-(6-tert-butyl-3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606525
3-[3-tert-butyl-5-[3-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
CID 176642392
3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)-3,4,5-trimethylphenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
CID 176642394
9-(4-tert-butyl-2-pyridinyl)-2-[3-(1-dibenzothiophen-4-yl-2H-imidazo[4,5-c]pyridin-3-yl)phenoxy]carbazole
CID 176782306
9-(4-tert-butyl-2-pyridinyl)-2-[4-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-1-yl]dibenzothiophen-2-yl]oxycarbazole
CID 176782135
2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651087
2-[4-[3-(4-tert-butyl-2,6-dimethylphenyl)-2H-imidazo[4,5-b]pyridin-1-yl]dibenzothiophen-2-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176783845
1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-phenyl-2H-[1]benzothiolo[3,2-f]benzimidazole
CID 155794717
2-[3-tert-butyl-5-[3-[3-tert-butyl-5-(2-phenylpropan-2-yl)phenyl]-5-(2-phenylpropan-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 161005655

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole?
The IUPAC name of 1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole (CID 155794755) is 1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole.
What is the SMILES notation for 1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole?
The canonical SMILES for 1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole is CN1CN(c2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)c2c1ccc1c2sc2ccccc21.
What is the InChIKey of 1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole?
The InChIKey is VBZZIQBIVQJYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N4OS/c1-44(2,3)28-20-21-46-41(24-28)49-37-14-10-8-12-33(37)34-17-16-31(26-39(34)49)50-32-23-29(45(4,5)6)22-30(25-32)48-27-47(7)38-19-18-36-35-13-9-11-15-40(35)51-43(36)42(38)48/h8-26H,27H2,1-7H3.
What are the key properties of 1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole?
1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole has a molecular weight of 686.93 g/mol, XLogP of 12.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-methyl-2H-[1]benzothiolo[2,3-e]benzimidazole is sourced from PubChem (CID 155794755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).