9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole

C58H49N5 — CID 170221746

IUPAC9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole
SMILESCCCCc1ccc2c(c1)c1cc(CCCC)ccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C58H49N5/c1-3-5-19-40-29-32-54-47(35-40)48-36-41(20-6-4-2)30-33-55(48)63(54)56-34-31-46(52-38-50(42-21-11-7-12-22-42)59-57(61-52)44-25-15-9-16-26-44)37-49(56)53-39-51(43-23-13-8-14-24-43)60-58(62-53)45-27-17-10-18-28-45/h7-18,21-39H,3-6,19-20H2,1-2H3
InChIKeyLSOCKQCTFUJOMV-UHFFFAOYSA-N
MW816.07 g/mol
LogP15.05
Rot. Bonds13

About 9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole

9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole (PubChem CID 170221746) has the molecular formula C58H49N5 and a molecular weight of 816.07 g/mol. Its IUPAC name is 9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole.

Molecular Properties

Compound Name9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole
PubChem CID170221746
Molecular FormulaC58H49N5
Molecular Weight816.07 g/mol
Exact Mass815.40
IUPAC Name9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole
SMILESCCCCc1ccc2c(c1)c1cc(CCCC)ccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C58H49N5/c1-3-5-19-40-29-32-54-47(35-40)48-36-41(20-6-4-2)30-33-55(48)63(54)56-34-31-46(52-38-50(42-21-11-7-12-22-42)59-57(61-52)44-25-15-9-16-26-44)37-49(56)53-39-51(43-23-13-8-14-24-43)60-58(62-53)45-27-17-10-18-28-45/h7-18,21-39H,3-6,19-20H2,1-2H3
InChIKeyLSOCKQCTFUJOMV-UHFFFAOYSA-N
XLogP15.05
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.07
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 137414796
9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 137420974
3,6-bis(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 137420940
9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-diphenylcarbazole
CID 137414540
3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 170135112
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(3-methylphenyl)carbazole
CID 137420844
3,6-dibutyl-9-[2-[4-[2-(3-butyl-6-iodocarbazol-9-yl)phenyl]-6-[2-(3,6-diiodocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 166982201
9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-2,7-di(carbazol-9-yl)carbazole
CID 137421412
9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2-methylphenyl)carbazole
CID 155463281
3-(3,5-dimethylphenyl)-9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 137414549
5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 137428247
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 137414835

Frequently Asked Questions

What is the IUPAC name of 9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole?
The IUPAC name of 9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole (CID 170221746) is 9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole.
What is the SMILES notation for 9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole?
The canonical SMILES for 9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole is CCCCc1ccc2c(c1)c1cc(CCCC)ccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole?
The InChIKey is LSOCKQCTFUJOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49N5/c1-3-5-19-40-29-32-54-47(35-40)48-36-41(20-6-4-2)30-33-55(48)63(54)56-34-31-46(52-38-50(42-21-11-7-12-22-42)59-57(61-52)44-25-15-9-16-26-44)37-49(56)53-39-51(43-23-13-8-14-24-43)60-58(62-53)45-27-17-10-18-28-45/h7-18,21-39H,3-6,19-20H2,1-2H3.
What are the key properties of 9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole?
9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole has a molecular weight of 816.07 g/mol, XLogP of 15.05, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole is sourced from PubChem (CID 170221746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).