2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

C45H48N4O2 — CID 153412804

IUPAC2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
SMILESCCC(C)Cc1c(C)cc(C)c(CC(C)CC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(OC)ccn5)c4c3)c2)c1
InChIInChI=1S/C45H48N4O2/c1-8-29(3)21-40-31(5)23-32(6)41(22-30(4)9-2)45(40)33-27-47-48(28-33)34-13-12-14-36(24-34)51-37-17-18-39-38-15-10-11-16-42(38)49(43(39)25-37)44-26-35(50-7)19-20-46-44/h10-20,23-30H,8-9,21-22H2,1-7H3
InChIKeyBDJYFXFILNJFKS-UHFFFAOYSA-N
MW676.91 g/mol
LogP11.63
Rot. Bonds12

About 2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole

2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (PubChem CID 153412804) has the molecular formula C45H48N4O2 and a molecular weight of 676.91 g/mol. Its IUPAC name is 2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
PubChem CID153412804
Molecular FormulaC45H48N4O2
Molecular Weight676.91 g/mol
Exact Mass676.38
IUPAC Name2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
SMILESCCC(C)Cc1c(C)cc(C)c(CC(C)CC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(OC)ccn5)c4c3)c2)c1
InChIInChI=1S/C45H48N4O2/c1-8-29(3)21-40-31(5)23-32(6)41(22-30(4)9-2)45(40)33-27-47-48(28-33)34-13-12-14-36(24-34)51-37-17-18-39-38-15-10-11-16-42(38)49(43(39)25-37)44-26-35(50-7)19-20-46-44/h10-20,23-30H,8-9,21-22H2,1-7H3
InChIKeyBDJYFXFILNJFKS-UHFFFAOYSA-N
XLogP11.63
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.91
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-[2,6-bis(fluoromethyl)-3,5-dimethylphenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153413643
2-[3-[4-(2,6-dibutyl-3,4,5-trimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole
CID 153414112
9-(4-propyl-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]carbazole
CID 153414882
2-[3-[4-[2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153413831
2-[3-[4-[2-methyl-6-(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153414886
9-(4-methoxy-2-pyridinyl)-2-[3-[4-[3,4,5-trimethyl-2,6-bis(methylsulfanyl)phenyl]pyrazol-1-yl]phenoxy]carbazole
CID 153414255
2-[1-[3-[9-(4-methoxy-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]-1-N,1-N,3-N,3-N,4,5,6-heptamethylbenzene-1,3-diamine
CID 153414646
9-(4-methyl-2-pyridinyl)-2-[3-[4-(2,3,4,5,6-pentaethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153413547
2-[1-[3-[9-(4-methoxy-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]-5-methylbenzene-1,3-dicarbonitrile
CID 153414534
9-[4-(2-methylpropyl)-2-pyridinyl]-2-[3-[4-(2,3,5,6-tetramethylphenyl)pyrazol-1-yl]phenoxy]carbazole
CID 153414468
2-[3-[4-(4-ethylsulfanyl-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153414910
2-[3-[4-(4-ethoxy-2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-fluoro-2-pyridinyl)carbazole
CID 153413959

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole (CID 153412804) is 2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is CCC(C)Cc1c(C)cc(C)c(CC(C)CC)c1-c1cnn(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(OC)ccn5)c4c3)c2)c1.
What is the InChIKey of 2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?
The InChIKey is BDJYFXFILNJFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N4O2/c1-8-29(3)21-40-31(5)23-32(6)41(22-30(4)9-2)45(40)33-27-47-48(28-33)34-13-12-14-36(24-34)51-37-17-18-39-38-15-10-11-16-42(38)49(43(39)25-37)44-26-35(50-7)19-20-46-44/h10-20,23-30H,8-9,21-22H2,1-7H3.
What are the key properties of 2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole?
2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole has a molecular weight of 676.91 g/mol, XLogP of 11.63, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3,5-dimethyl-2,6-bis(2-methylbutyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methoxy-2-pyridinyl)carbazole is sourced from PubChem (CID 153412804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).