2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

C45H48N4O — CID 153416758

IUPAC2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C)c(-c6c(C)cc(C(C)(C)C)cc6CCC(C)C)c5C)c4)cc32)c1
InChIInChI=1S/C45H48N4O/c1-28(2)17-18-33-25-34(45(7,8)9)24-30(4)43(33)44-31(5)47-49(32(44)6)35-13-12-14-36(26-35)50-37-19-20-39-38-15-10-11-16-40(38)48(41(39)27-37)42-23-29(3)21-22-46-42/h10-16,19-28H,17-18H2,1-9H3
InChIKeyRKFPXMHSGWUUOJ-UHFFFAOYSA-N
MW660.91 g/mol
LogP11.94
Rot. Bonds8

About 2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole

2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 153416758) has the molecular formula C45H48N4O and a molecular weight of 660.91 g/mol. Its IUPAC name is 2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID153416758
Molecular FormulaC45H48N4O
Molecular Weight660.91 g/mol
Exact Mass660.38
IUPAC Name2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C)c(-c6c(C)cc(C(C)(C)C)cc6CCC(C)C)c5C)c4)cc32)c1
InChIInChI=1S/C45H48N4O/c1-28(2)17-18-33-25-34(45(7,8)9)24-30(4)43(33)44-31(5)47-49(32(44)6)35-13-12-14-36(26-35)50-37-19-20-39-38-15-10-11-16-40(38)48(41(39)27-37)42-23-29(3)21-22-46-42/h10-16,19-28H,17-18H2,1-9H3
InChIKeyRKFPXMHSGWUUOJ-UHFFFAOYSA-N
XLogP11.94
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3,5-dimethyl-4-(2-methyl-6-propan-2-ylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417295
2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417870
2-[3-tert-butyl-5-[4-(2,6-dimethyl-4-phenylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443254
2-[3-[4-(2,6-dimethyl-4-pyridin-2-ylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416511
2-[3-[3,5-dimethyl-4-(2,4,6-trifluorophenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416830
2-[3-[3,5-dimethyl-4-(4-methyl-2,6-diphenoxyphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153416946
2-[3-[3,5-dimethyl-4-(2,4,6-tritert-butylphenyl)pyrazol-1-yl]-5-methylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443430
2-[3-tert-butyl-5-[4-(4-tert-butyl-2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153418028
2-[3-[4-(2,6-ditert-butylphenyl)-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylphenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153443364
2-[3-[4-(4-methoxy-2,6-dimethylphenyl)-3-methyl-5-(2-methylpropyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153417537
2-[3-tert-butyl-5-[4-(4-tert-butyl-2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propyl-2-pyridinyl)carbazole
CID 153417483
2-[3-[3,5-dimethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 140729932

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole (CID 153416758) is 2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5nc(C)c(-c6c(C)cc(C(C)(C)C)cc6CCC(C)C)c5C)c4)cc32)c1.
What is the InChIKey of 2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is RKFPXMHSGWUUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O/c1-28(2)17-18-33-25-34(45(7,8)9)24-30(4)43(33)44-31(5)47-49(32(44)6)35-13-12-14-36(26-35)50-37-19-20-39-38-15-10-11-16-40(38)48(41(39)27-37)42-23-29(3)21-22-46-42/h10-16,19-28H,17-18H2,1-9H3.
What are the key properties of 2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole?
2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 660.91 g/mol, XLogP of 11.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-tert-butyl-2-methyl-6-(3-methylbutyl)phenyl]-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 153416758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).