9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole

C52H35N3 — CID 59194567

IUPAC9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-n4c5ccccc5c5ccccc54)n3)c2)cc1
InChIInChI=1S/C52H35N3/c1-5-17-36(18-6-1)40-29-41(37-19-7-2-8-20-37)32-44(31-40)48-35-49(54-52(53-48)55-50-27-15-13-25-46(50)47-26-14-16-28-51(47)55)45-33-42(38-21-9-3-10-22-38)30-43(34-45)39-23-11-4-12-24-39/h1-35H
InChIKeyIINDBQNKSBLKJB-UHFFFAOYSA-N
MW701.87 g/mol
LogP13.58
Rot. Bonds7

About 9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole

9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole (PubChem CID 59194567) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole.

Molecular Properties

Compound Name9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole
PubChem CID59194567
Molecular FormulaC52H35N3
Molecular Weight701.87 g/mol
Exact Mass701.28
IUPAC Name9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-n4c5ccccc5c5ccccc54)n3)c2)cc1
InChIInChI=1S/C52H35N3/c1-5-17-36(18-6-1)40-29-41(37-19-7-2-8-20-37)32-44(31-40)48-35-49(54-52(53-48)55-50-27-15-13-25-46(50)47-26-14-16-28-51(47)55)45-33-42(38-21-9-3-10-22-38)30-43(34-45)39-23-11-4-12-24-39/h1-35H
InChIKeyIINDBQNKSBLKJB-UHFFFAOYSA-N
XLogP13.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[2-carbazol-9-yl-6-[4-[3-[4-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]pyrimidin-4-yl]carbazole
CID 58943683
[3,5-bis(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]-triphenyl-λ4-sulfane
CID 170108878
9-[2-carbazol-9-yl-6-[3-[3-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]phenyl]pyrimidin-4-yl]carbazole
CID 58943440
9-[4-carbazol-9-yl-6-[4-[3-[4-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 58943291
9-[4-carbazol-9-yl-6-[3-phenyl-5-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 168742447
3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 90182891
7-[4-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]indolo[2,3-b]carbazole
CID 121385422
9-(4,6-diphenylpyrimidin-2-yl)-3,6-bis(3-phenylphenyl)carbazole
CID 123639414
9-[3-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 167223796
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943231
9-[3-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]phenyl]-5-phenylphenyl]carbazole
CID 58943730
9-[4-carbazol-9-yl-6-[3-[4-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 168742634

Frequently Asked Questions

What is the IUPAC name of 9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole?
The IUPAC name of 9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole (CID 59194567) is 9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole.
What is the SMILES notation for 9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole?
The canonical SMILES for 9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-n4c5ccccc5c5ccccc54)n3)c2)cc1.
What is the InChIKey of 9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole?
The InChIKey is IINDBQNKSBLKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-5-17-36(18-6-1)40-29-41(37-19-7-2-8-20-37)32-44(31-40)48-35-49(54-52(53-48)55-50-27-15-13-25-46(50)47-26-14-16-28-51(47)55)45-33-42(38-21-9-3-10-22-38)30-43(34-45)39-23-11-4-12-24-39/h1-35H.
What are the key properties of 9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole?
9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole has a molecular weight of 701.87 g/mol, XLogP of 13.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]carbazole is sourced from PubChem (CID 59194567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).