3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole

C63H41N5 — CID 138736110

IUPAC3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole
SMILESc1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1
InChIInChI=1S/C63H41N5/c1-4-18-43(19-5-1)62-61(63(44-20-6-2-7-21-44)68(64-62)46-22-8-3-9-23-46)42-32-34-45(35-33-42)65-59-38-36-47(66-55-28-14-10-24-49(55)50-25-11-15-29-56(50)66)40-53(59)54-41-48(37-39-60(54)65)67-57-30-16-12-26-51(57)52-27-13-17-31-58(52)67/h1-41H
InChIKeyCLBZTWNMUBKLMP-UHFFFAOYSA-N
MW868.06 g/mol
LogP16.16
Rot. Bonds7

About 3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole

3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole (PubChem CID 138736110) has the molecular formula C63H41N5 and a molecular weight of 868.06 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole
PubChem CID138736110
Molecular FormulaC63H41N5
Molecular Weight868.06 g/mol
Exact Mass867.34
IUPAC Name3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole
SMILESc1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1
InChIInChI=1S/C63H41N5/c1-4-18-43(19-5-1)62-61(63(44-20-6-2-7-21-44)68(64-62)46-22-8-3-9-23-46)42-32-34-45(35-33-42)65-59-38-36-47(66-55-28-14-10-24-49(55)50-25-11-15-29-56(50)66)40-53(59)54-41-48(37-39-60(54)65)67-57-30-16-12-26-51(57)52-27-13-17-31-58(52)67/h1-41H
InChIKeyCLBZTWNMUBKLMP-UHFFFAOYSA-N
XLogP16.16
TPSA32.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.06
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole?
The IUPAC name of 3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole (CID 138736110) is 3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole.
What is the SMILES notation for 3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole?
The canonical SMILES for 3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole is c1ccc(-c2nn(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc2)cc1.
What is the InChIKey of 3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole?
The InChIKey is CLBZTWNMUBKLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N5/c1-4-18-43(19-5-1)62-61(63(44-20-6-2-7-21-44)68(64-62)46-22-8-3-9-23-46)42-32-34-45(35-33-42)65-59-38-36-47(66-55-28-14-10-24-49(55)50-25-11-15-29-56(50)66)40-53(59)54-41-48(37-39-60(54)65)67-57-30-16-12-26-51(57)52-27-13-17-31-58(52)67/h1-41H.
What are the key properties of 3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole?
3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole has a molecular weight of 868.06 g/mol, XLogP of 16.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(carbazol-9-yl)-9-[4-(1,3,5-triphenylpyrazol-4-yl)phenyl]carbazole is sourced from PubChem (CID 138736110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).