1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole

C52H45N5O — CID 171769115

IUPAC1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
SMILESCc1cccc2c3cccc(C)c3n(-c3ccnc(-n4c5ccccc5c5ccc(Oc6cccc(-n7nc(C(C)C)c(-c8ccccc8)c7C(C)C)c6)cc54)c3)c12
InChIInChI=1S/C52H45N5O/c1-32(2)49-48(36-17-8-7-9-18-36)50(33(3)4)57(54-49)38-19-14-20-39(29-38)58-40-25-26-42-41-21-10-11-24-45(41)56(46(42)31-40)47-30-37(27-28-53-47)55-51-34(5)15-12-22-43(51)44-23-13-16-35(6)52(44)55/h7-33H,1-6H3
InChIKeyJSAZLGWKKONOTN-UHFFFAOYSA-N
MW755.97 g/mol
LogP13.78
Rot. Bonds8

About 1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole

1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole (PubChem CID 171769115) has the molecular formula C52H45N5O and a molecular weight of 755.97 g/mol. Its IUPAC name is 1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole.

Molecular Properties

Compound Name1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
PubChem CID171769115
Molecular FormulaC52H45N5O
Molecular Weight755.97 g/mol
Exact Mass755.36
IUPAC Name1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
SMILESCc1cccc2c3cccc(C)c3n(-c3ccnc(-n4c5ccccc5c5ccc(Oc6cccc(-n7nc(C(C)C)c(-c8ccccc8)c7C(C)C)c6)cc54)c3)c12
InChIInChI=1S/C52H45N5O/c1-32(2)49-48(36-17-8-7-9-18-36)50(33(3)4)57(54-49)38-19-14-20-39(29-38)58-40-25-26-42-41-21-10-11-24-45(41)56(46(42)31-40)47-30-37(27-28-53-47)55-51-34(5)15-12-22-43(51)44-23-13-16-35(6)52(44)55/h7-33H,1-6H3
InChIKeyJSAZLGWKKONOTN-UHFFFAOYSA-N
XLogP13.78
TPSA49.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.97
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazole
CID 153415156
2-[3-[4-(3,5-ditert-butylphenyl)-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153415433
2-[3-[4-(2,6-dimethyl-4-methylsulfanylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153418083
10-[9-[4-(1,8-dimethylcarbazol-9-yl)-2-pyridinyl]carbazol-2-yl]oxypyrazolo[1,5-f]phenanthridine
CID 171769293
1,8-ditert-butyl-9-[2-[2-[3-(5-tert-butyl-3-methyl-4-phenylpyrazol-1-yl)-5-propan-2-ylphenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
CID 171769190
2-[3-(4,5-diphenyl-3-propan-2-ylpyrazol-1-yl)-5-methylphenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153415572
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-(3,5-ditert-butylphenyl)-5-(2-methylpropyl)-3-propan-2-ylpyrazol-1-yl]phenoxy]carbazole
CID 153415269
1,2,7,8-tetramethyl-9-[2-[2-(3-pyridin-2-ylphenoxy)carbazol-9-yl]-4-pyridinyl]carbazole
CID 171769380
1,8-ditert-butyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-4-pyridinyl]carbazole;platinum(2+)
CID 171769271
2-[3-(3-methyl-4-phenyl-5-propan-2-ylpyrazol-1-yl)-5-propan-2-ylphenoxy]-6-propan-2-yl-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153441634
2-[3-[5-(3,3-dimethylbutyl)-3-propan-2-yl-4-(4-propylphenyl)pyrazol-1-yl]phenoxy]-9-(4-methyl-2-pyridinyl)carbazole
CID 153415587
9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole
CID 171769181

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole?
The IUPAC name of 1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole (CID 171769115) is 1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole.
What is the SMILES notation for 1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole?
The canonical SMILES for 1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole is Cc1cccc2c3cccc(C)c3n(-c3ccnc(-n4c5ccccc5c5ccc(Oc6cccc(-n7nc(C(C)C)c(-c8ccccc8)c7C(C)C)c6)cc54)c3)c12.
What is the InChIKey of 1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole?
The InChIKey is JSAZLGWKKONOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45N5O/c1-32(2)49-48(36-17-8-7-9-18-36)50(33(3)4)57(54-49)38-19-14-20-39(29-38)58-40-25-26-42-41-21-10-11-24-45(41)56(46(42)31-40)47-30-37(27-28-53-47)55-51-34(5)15-12-22-43(51)44-23-13-16-35(6)52(44)55/h7-33H,1-6H3.
What are the key properties of 1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole?
1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole has a molecular weight of 755.97 g/mol, XLogP of 13.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole is sourced from PubChem (CID 171769115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).