3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole

C59H39N5 — CID 126730061

IUPAC3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
SMILESCc1cccc(-c2nc(-c3ccccc3)cc(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)n2)c1
InChIInChI=1S/C59H39N5/c1-38-14-13-17-41(34-38)59-60-51(39-15-3-2-4-16-39)37-52(61-59)40-26-28-42(29-27-40)62-57-32-30-43(63-53-22-9-5-18-45(53)46-19-6-10-23-54(46)63)35-49(57)50-36-44(31-33-58(50)62)64-55-24-11-7-20-47(55)48-21-8-12-25-56(48)64/h2-37H,1H3
InChIKeyQFMDIYVJDHBGDJ-UHFFFAOYSA-N
MW818.00 g/mol
LogP15.08
Rot. Bonds6

About 3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole

3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole (PubChem CID 126730061) has the molecular formula C59H39N5 and a molecular weight of 818.00 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole.

Molecular Properties

Compound Name3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
PubChem CID126730061
Molecular FormulaC59H39N5
Molecular Weight818.00 g/mol
Exact Mass817.32
IUPAC Name3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
SMILESCc1cccc(-c2nc(-c3ccccc3)cc(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)n2)c1
InChIInChI=1S/C59H39N5/c1-38-14-13-17-41(34-38)59-60-51(39-15-3-2-4-16-39)37-52(61-59)40-26-28-42(29-27-40)62-57-32-30-43(63-53-22-9-5-18-45(53)46-19-6-10-23-54(46)63)35-49(57)50-36-44(31-33-58(50)62)64-55-24-11-7-20-47(55)48-21-8-12-25-56(48)64/h2-37H,1H3
InChIKeyQFMDIYVJDHBGDJ-UHFFFAOYSA-N
XLogP15.08
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.00
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-carbazol-9-yl-9-[4-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 126730445
9-[9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-3,6-dimethylcarbazole
CID 126730480
3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730006
3-carbazol-9-yl-9-[4-[2-(2-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole;3-carbazol-9-yl-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole;3-carbazol-9-yl-9-[4-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole;9-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-3,6-dimethylcarbazole
CID 161152563
3-carbazol-9-yl-9-[4-[4-[2-(2-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole;3-carbazol-9-yl-9-[4-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole;3-carbazol-9-yl-9-[4-[4-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 158213492
9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]-3,5-dimethylphenyl]phenyl]-3-carbazol-9-ylcarbazole
CID 126730359
9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-2,6-dimethylphenyl]phenyl]-3,6-di(carbazol-9-yl)carbazole
CID 126729988
3-carbazol-9-yl-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730416
9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-3,6-di(carbazol-9-yl)carbazole
CID 126730037
9-[4-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-3,6-bis(3-methylcarbazol-9-yl)carbazole
CID 126730044
9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-3-carbazol-9-ylcarbazole
CID 126730465
9-[4-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-methylphenyl]-3,6-di(carbazol-9-yl)carbazole
CID 126729947

Frequently Asked Questions

What is the IUPAC name of 3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole?
The IUPAC name of 3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole (CID 126730061) is 3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole.
What is the SMILES notation for 3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole?
The canonical SMILES for 3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole is Cc1cccc(-c2nc(-c3ccccc3)cc(-c3ccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3)n2)c1.
What is the InChIKey of 3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole?
The InChIKey is QFMDIYVJDHBGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N5/c1-38-14-13-17-41(34-38)59-60-51(39-15-3-2-4-16-39)37-52(61-59)40-26-28-42(29-27-40)62-57-32-30-43(63-53-22-9-5-18-45(53)46-19-6-10-23-54(46)63)35-49(57)50-36-44(31-33-58(50)62)64-55-24-11-7-20-47(55)48-21-8-12-25-56(48)64/h2-37H,1H3.
What are the key properties of 3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole?
3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole has a molecular weight of 818.00 g/mol, XLogP of 15.08, 6 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-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole is sourced from PubChem (CID 126730061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).