2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole

C46H34N6O — CID 135375846

IUPAC2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n(-c6cc(-c7c(C)nn(-c8ccccc8)c7C)ccn6)c5c4)cc32)c1
InChIInChI=1S/C46H34N6O/c1-29-21-23-47-44(25-29)50-40-15-9-7-13-36(40)38-19-17-34(27-42(38)50)53-35-18-20-39-37-14-8-10-16-41(37)51(43(39)28-35)45-26-32(22-24-48-45)46-30(2)49-52(31(46)3)33-11-5-4-6-12-33/h4-28H,1-3H3
InChIKeyODXIUQCFBFKBGM-UHFFFAOYSA-N
MW686.82 g/mol
LogP11.24
Rot. Bonds6

About 2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole

2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole (PubChem CID 135375846) has the molecular formula C46H34N6O and a molecular weight of 686.82 g/mol. Its IUPAC name is 2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole
PubChem CID135375846
Molecular FormulaC46H34N6O
Molecular Weight686.82 g/mol
Exact Mass686.28
IUPAC Name2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole
SMILESCc1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n(-c6cc(-c7c(C)nn(-c8ccccc8)c7C)ccn6)c5c4)cc32)c1
InChIInChI=1S/C46H34N6O/c1-29-21-23-47-44(25-29)50-40-15-9-7-13-36(40)38-19-17-34(27-42(38)50)53-35-18-20-39-37-14-8-10-16-41(37)51(43(39)28-35)45-26-32(22-24-48-45)46-30(2)49-52(31(46)3)33-11-5-4-6-12-33/h4-28H,1-3H3
InChIKeyODXIUQCFBFKBGM-UHFFFAOYSA-N
XLogP11.24
TPSA62.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole (CID 135375846) is 2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole is Cc1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n(-c6cc(-c7c(C)nn(-c8ccccc8)c7C)ccn6)c5c4)cc32)c1.
What is the InChIKey of 2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole?
The InChIKey is ODXIUQCFBFKBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N6O/c1-29-21-23-47-44(25-29)50-40-15-9-7-13-36(40)38-19-17-34(27-42(38)50)53-35-18-20-39-37-14-8-10-16-41(37)51(43(39)28-35)45-26-32(22-24-48-45)46-30(2)49-52(31(46)3)33-11-5-4-6-12-33/h4-28H,1-3H3.
What are the key properties of 2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole?
2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole has a molecular weight of 686.82 g/mol, XLogP of 11.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-methyl-2-pyridinyl)carbazole is sourced from PubChem (CID 135375846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).