4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine

C43H40N4OS — CID 164777238

IUPAC4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine
SMILESCc1nnc(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2sc3cc(CC(C)(C)C)ccc3c12
InChIInChI=1S/C43H40N4OS/c1-26-39-34-17-15-27(25-42(2,3)4)21-37(34)49-41(39)40(46-45-26)28-11-10-12-30(22-28)48-31-16-18-33-32-13-8-9-14-35(32)47(36(33)24-31)38-23-29(19-20-44-38)43(5,6)7/h8-24H,25H2,1-7H3
InChIKeySQQKIHVCUAATEQ-UHFFFAOYSA-N
MW660.89 g/mol
LogP11.99
Rot. Bonds5

About 4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine

4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine (PubChem CID 164777238) has the molecular formula C43H40N4OS and a molecular weight of 660.89 g/mol. Its IUPAC name is 4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine.

Molecular Properties

Compound Name4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine
PubChem CID164777238
Molecular FormulaC43H40N4OS
Molecular Weight660.89 g/mol
Exact Mass660.29
IUPAC Name4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine
SMILESCc1nnc(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2sc3cc(CC(C)(C)C)ccc3c12
InChIInChI=1S/C43H40N4OS/c1-26-39-34-17-15-27(25-42(2,3)4)21-37(34)49-41(39)40(46-45-26)28-11-10-12-30(22-28)48-31-16-18-33-32-13-8-9-14-35(32)47(36(33)24-31)38-23-29(19-20-44-38)43(5,6)7/h8-24H,25H2,1-7H3
InChIKeySQQKIHVCUAATEQ-UHFFFAOYSA-N
XLogP11.99
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.89
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine with MolForge

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Related Compounds

2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-1,2,4-triazol-4-yl)phenoxy]carbazole
CID 170654633
2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole
CID 170904074
9-(4-tert-butyl-2-pyridinyl)-7-(3-pyridin-2-ylphenoxy)carbazole-3-carbonitrile
CID 155635938
3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]aniline
CID 176783899
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,2-dimethylpropyl)carbazole
CID 171609115
6-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-11-methyltetrazolo[1,5-f]phenanthridine
CID 153411451
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole
CID 153441318
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-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole
CID 153440825
4-tert-butyl-11-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxynaphtho[2,1-c][1,5]naphthyridine
CID 155649959
CID 167382638
CID 167382638

Frequently Asked Questions

What is the IUPAC name of 4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine?
The IUPAC name of 4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine (CID 164777238) is 4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine.
What is the SMILES notation for 4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine?
The canonical SMILES for 4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine is Cc1nnc(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2sc3cc(CC(C)(C)C)ccc3c12.
What is the InChIKey of 4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine?
The InChIKey is SQQKIHVCUAATEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4OS/c1-26-39-34-17-15-27(25-42(2,3)4)21-37(34)49-41(39)40(46-45-26)28-11-10-12-30(22-28)48-31-16-18-33-32-13-8-9-14-35(32)47(36(33)24-31)38-23-29(19-20-44-38)43(5,6)7/h8-24H,25H2,1-7H3.
What are the key properties of 4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine?
4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine has a molecular weight of 660.89 g/mol, XLogP of 11.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine is sourced from PubChem (CID 164777238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).