6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole

C42H42N4O — CID 153441138

IUPAC6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
SMILESCCCCc1ccnc(-n2c3ccc(CCCC)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
InChIInChI=1S/C42H42N4O/c1-5-7-13-31-19-22-39-38(25-31)37-21-20-36(28-40(37)45(39)41-26-32(14-8-6-2)23-24-43-41)47-35-18-12-17-34(27-35)46-30(4)42(29(3)44-46)33-15-10-9-11-16-33/h9-12,15-28H,5-8,13-14H2,1-4H3
InChIKeyRKRBKMYSRLMKDD-UHFFFAOYSA-N
MW618.83 g/mol
LogP11.13
Rot. Bonds11

About 6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole

6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole (PubChem CID 153441138) has the molecular formula C42H42N4O and a molecular weight of 618.83 g/mol. Its IUPAC name is 6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole.

Molecular Properties

Compound Name6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
PubChem CID153441138
Molecular FormulaC42H42N4O
Molecular Weight618.83 g/mol
Exact Mass618.34
IUPAC Name6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
SMILESCCCCc1ccnc(-n2c3ccc(CCCC)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
InChIInChI=1S/C42H42N4O/c1-5-7-13-31-19-22-39-38(25-31)37-21-20-36(28-40(37)45(39)41-26-32(14-8-6-2)23-24-43-41)47-35-18-12-17-34(27-35)46-30(4)42(29(3)44-46)33-15-10-9-11-16-33/h9-12,15-28H,5-8,13-14H2,1-4H3
InChIKeyRKRBKMYSRLMKDD-UHFFFAOYSA-N
XLogP11.13
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexylcarbazole
CID 153441094
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-hexyl-9-(4-pentyl-2-pyridinyl)carbazole
CID 153441368
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)-6-pentylcarbazole
CID 153442440
6-butyl-9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153442220
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-propylcarbazole
CID 153440825
6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153442012
6-deuterio-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-pentyl-2-pyridinyl)carbazole
CID 153441140
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-6-ethylcarbazole
CID 153441318
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-propyl-2-pyridinyl)-6-(trideuteriomethyl)carbazole
CID 153441890
6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-propylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441944
9-(4-deuterio-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-6-propylcarbazole
CID 153441096
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)-6-methylcarbazole
CID 153440713

Frequently Asked Questions

What is the IUPAC name of 6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole?
The IUPAC name of 6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole (CID 153441138) is 6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole.
What is the SMILES notation for 6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole?
The canonical SMILES for 6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole is CCCCc1ccnc(-n2c3ccc(CCCC)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1.
What is the InChIKey of 6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole?
The InChIKey is RKRBKMYSRLMKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O/c1-5-7-13-31-19-22-39-38(25-31)37-21-20-36(28-40(37)45(39)41-26-32(14-8-6-2)23-24-43-41)47-35-18-12-17-34(27-35)46-30(4)42(29(3)44-46)33-15-10-9-11-16-33/h9-12,15-28H,5-8,13-14H2,1-4H3.
What are the key properties of 6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole?
6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole has a molecular weight of 618.83 g/mol, XLogP of 11.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole is sourced from PubChem (CID 153441138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).