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

C46H40N4OS — CID 176782568

IUPAC10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
SMILESCC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(-n5cc(-c6ccccc6)c(C(C)(C)C)n5)c4)ccc3c3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C46H40N4OS/c1-45(2,3)30-23-24-47-41(25-30)50-38-27-33(19-20-34(38)35-21-22-40-42(43(35)50)36-17-10-11-18-39(36)52-40)51-32-16-12-15-31(26-32)49-28-37(29-13-8-7-9-14-29)44(48-49)46(4,5)6/h7-28H,1-6H3
InChIKeyUTANULTXMJOHRR-UHFFFAOYSA-N
MW696.92 g/mol
LogP12.79
Rot. Bonds5

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

10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 176782568) has the molecular formula C46H40N4OS and a molecular weight of 696.92 g/mol. Its IUPAC name is 10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
PubChem CID176782568
Molecular FormulaC46H40N4OS
Molecular Weight696.92 g/mol
Exact Mass696.29
IUPAC Name10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
SMILESCC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(-n5cc(-c6ccccc6)c(C(C)(C)C)n5)c4)ccc3c3ccc4sc5ccccc5c4c32)c1
InChIInChI=1S/C46H40N4OS/c1-45(2,3)30-23-24-47-41(25-30)50-38-27-33(19-20-34(38)35-21-22-40-42(43(35)50)36-17-10-11-18-39(36)52-40)51-32-16-12-15-31(26-32)49-28-37(29-13-8-7-9-14-29)44(48-49)46(4,5)6/h7-28H,1-6H3
InChIKeyUTANULTXMJOHRR-UHFFFAOYSA-N
XLogP12.79
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.92
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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
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-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole
CID 176782184
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
10-[3-[3-(4-tert-butyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazole
CID 176782806
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
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-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole
CID 176781783
10-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-[1]benzothiolo[3,2-b]indole
CID 168857572
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

Frequently Asked Questions

What is the IUPAC name of 10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole (CID 176782568) is 10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole is CC(C)(C)c1ccnc(-n2c3cc(Oc4cccc(-n5cc(-c6ccccc6)c(C(C)(C)C)n5)c4)ccc3c3ccc4sc5ccccc5c4c32)c1.
What is the InChIKey of 10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is UTANULTXMJOHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N4OS/c1-45(2,3)30-23-24-47-41(25-30)50-38-27-33(19-20-34(38)35-21-22-40-42(43(35)50)36-17-10-11-18-39(36)52-40)51-32-16-12-15-31(26-32)49-28-37(29-13-8-7-9-14-29)44(48-49)46(4,5)6/h7-28H,1-6H3.
What are the key properties of 10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole?
10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 696.92 g/mol, XLogP of 12.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(3-tert-butyl-4-phenylpyrazol-1-yl)phenoxy]-12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 176782568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).