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

C48H38N6O — CID 135376098

IUPAC2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-propan-2-yl-2-pyridinyl)carbazole
SMILESCc1nn(-c2ccccc2)c(C)c1-c1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)C)ccn6)c5c4)cc32)c1
InChIInChI=1S/C48H38N6O/c1-30(2)33-22-24-49-46(26-33)52-42-16-10-8-14-38(42)40-20-18-36(28-44(40)52)55-37-19-21-41-39-15-9-11-17-43(39)53(45(41)29-37)47-27-34(23-25-50-47)48-31(3)51-54(32(48)4)35-12-6-5-7-13-35/h5-30H,1-4H3
InChIKeyQQCXMQPHCNTGCQ-UHFFFAOYSA-N
MW714.87 g/mol
LogP12.06
Rot. Bonds7

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

2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-propan-2-yl-2-pyridinyl)carbazole (PubChem CID 135376098) has the molecular formula C48H38N6O and a molecular weight of 714.87 g/mol. Its IUPAC name is 2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-propan-2-yl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-propan-2-yl-2-pyridinyl)carbazole
PubChem CID135376098
Molecular FormulaC48H38N6O
Molecular Weight714.87 g/mol
Exact Mass714.31
IUPAC Name2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-propan-2-yl-2-pyridinyl)carbazole
SMILESCc1nn(-c2ccccc2)c(C)c1-c1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)C)ccn6)c5c4)cc32)c1
InChIInChI=1S/C48H38N6O/c1-30(2)33-22-24-49-46(26-33)52-42-16-10-8-14-38(42)40-20-18-36(28-44(40)52)55-37-19-21-41-39-15-9-11-17-43(39)53(45(41)29-37)47-27-34(23-25-50-47)48-31(3)51-54(32(48)4)35-12-6-5-7-13-35/h5-30H,1-4H3
InChIKeyQQCXMQPHCNTGCQ-UHFFFAOYSA-N
XLogP12.06
TPSA62.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 512.06
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-propan-2-yl-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-propan-2-yl-2-pyridinyl)carbazole (CID 135376098) is 2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-2-pyridinyl)carbazole is Cc1nn(-c2ccccc2)c(C)c1-c1ccnc(-n2c3ccccc3c3ccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)C)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-propan-2-yl-2-pyridinyl)carbazole?
The InChIKey is QQCXMQPHCNTGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N6O/c1-30(2)33-22-24-49-46(26-33)52-42-16-10-8-14-38(42)40-20-18-36(28-44(40)52)55-37-19-21-41-39-15-9-11-17-43(39)53(45(41)29-37)47-27-34(23-25-50-47)48-31(3)51-54(32(48)4)35-12-6-5-7-13-35/h5-30H,1-4H3.
What are the key properties of 2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-propan-2-yl-2-pyridinyl)carbazole?
2-[9-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-pyridinyl]carbazol-2-yl]oxy-9-(4-propan-2-yl-2-pyridinyl)carbazole has a molecular weight of 714.87 g/mol, XLogP of 12.06, 7 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-propan-2-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 135376098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).