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

C42H42N4O — CID 153442012

IUPAC6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
SMILESCCCCc1ccnc(-n2c3ccc(C(C)CC)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
InChIInChI=1S/C42H42N4O/c1-6-8-13-31-22-23-43-41(24-31)45-39-21-18-33(28(3)7-2)25-38(39)37-20-19-36(27-40(37)45)47-35-17-12-16-34(26-35)46-30(5)42(29(4)44-46)32-14-10-9-11-15-32/h9-12,14-28H,6-8,13H2,1-5H3
InChIKeyOUTUCXLQUYBGEM-UHFFFAOYSA-N
MW618.83 g/mol
LogP11.30
Rot. Bonds10

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

6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole (PubChem CID 153442012) has the molecular formula C42H42N4O and a molecular weight of 618.83 g/mol. Its IUPAC name is 6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole.

Molecular Properties

Compound Name6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
PubChem CID153442012
Molecular FormulaC42H42N4O
Molecular Weight618.83 g/mol
Exact Mass618.34
IUPAC Name6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
SMILESCCCCc1ccnc(-n2c3ccc(C(C)CC)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1
InChIInChI=1S/C42H42N4O/c1-6-8-13-31-22-23-43-41(24-31)45-39-21-18-33(28(3)7-2)25-38(39)37-20-19-36(27-40(37)45)47-35-17-12-16-34(26-35)46-30(5)42(29(4)44-46)32-14-10-9-11-15-32/h9-12,14-28H,6-8,13H2,1-5H3
InChIKeyOUTUCXLQUYBGEM-UHFFFAOYSA-N
XLogP11.30
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-butyl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole
CID 153441138
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-deuterio-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-pentyl-2-pyridinyl)carbazole
CID 153441140
6-(3,3-dimethylbutan-2-yl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 153440829
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
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-propyl-2-pyridinyl)-6-(trideuteriomethyl)carbazole
CID 153441890
2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methoxy-2-pyridinyl)-6-(6-methylheptan-2-yl)carbazole
CID 153440801
6-butan-2-yl-2-[3-(3,3-dimethylbutyl)-5-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441364
6-butan-2-yl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-(3-methylbutyl)phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153441573

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole?
The IUPAC name of 6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole (CID 153442012) is 6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole.
What is the SMILES notation for 6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole?
The canonical SMILES for 6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole is CCCCc1ccnc(-n2c3ccc(C(C)CC)cc3c3ccc(Oc4cccc(-n5nc(C)c(-c6ccccc6)c5C)c4)cc32)c1.
What is the InChIKey of 6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole?
The InChIKey is OUTUCXLQUYBGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O/c1-6-8-13-31-22-23-43-41(24-31)45-39-21-18-33(28(3)7-2)25-38(39)37-20-19-36(27-40(37)45)47-35-17-12-16-34(26-35)46-30(5)42(29(4)44-46)32-14-10-9-11-15-32/h9-12,14-28H,6-8,13H2,1-5H3.
What are the key properties of 6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole?
6-butan-2-yl-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 11.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-9-(4-butyl-2-pyridinyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenoxy]carbazole is sourced from PubChem (CID 153442012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).