9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole

C60H37N3O — CID 139500477

IUPAC9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5cc(-c6ccc7oc8ccccc8c7c6)nc(-c6ccccc6)n5)cc(-c5cc6ccccc6c6ccccc56)c4)c3c2)cc1
InChIInChI=1S/C60H37N3O/c1-3-15-38(16-4-1)40-27-29-50-49-23-11-13-25-56(49)63(57(50)36-40)45-32-43(52-34-41-19-7-8-20-46(41)47-21-9-10-22-48(47)52)31-44(33-45)55-37-54(61-60(62-55)39-17-5-2-6-18-39)42-28-30-59-53(35-42)51-24-12-14-26-58(51)64-59/h1-37H
InChIKeySMTXQABTHXLBML-UHFFFAOYSA-N
MW815.98 g/mol
LogP16.11
Rot. Bonds6

About 9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole

9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole (PubChem CID 139500477) has the molecular formula C60H37N3O and a molecular weight of 815.98 g/mol. Its IUPAC name is 9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole.

Molecular Properties

Compound Name9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
PubChem CID139500477
Molecular FormulaC60H37N3O
Molecular Weight815.98 g/mol
Exact Mass815.29
IUPAC Name9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
SMILESc1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5cc(-c6ccc7oc8ccccc8c7c6)nc(-c6ccccc6)n5)cc(-c5cc6ccccc6c6ccccc56)c4)c3c2)cc1
InChIInChI=1S/C60H37N3O/c1-3-15-38(16-4-1)40-27-29-50-49-23-11-13-25-56(49)63(57(50)36-40)45-32-43(52-34-41-19-7-8-20-46(41)47-21-9-10-22-48(47)52)31-44(33-45)55-37-54(61-60(62-55)39-17-5-2-6-18-39)42-28-30-59-53(35-42)51-24-12-14-26-58(51)64-59/h1-37H
InChIKeySMTXQABTHXLBML-UHFFFAOYSA-N
XLogP16.11
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.98
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
CID 139500861
9-[3-carbazol-9-yl-5-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;9-[3-carbazol-9-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 158561754
9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole
CID 139500561
3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 70659228
9-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]-5-triphenylen-2-ylphenyl]-2-phenylcarbazole;9-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-2-phenylcarbazole;9-[3-(6-phenanthren-9-yl-2-phenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-2-phenylcarbazole
CID 162102961
3,6-di(dibenzofuran-2-yl)-9-[3-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 152589988
3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole
CID 139500873
9-(4-dibenzofuran-2-ylphenyl)-3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;9-(4-dibenzofuran-2-ylphenyl)-3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 159961245
9-[8-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]carbazole
CID 166952321
9-(3,5-diphenylphenyl)-3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole
CID 147624176
2-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-9-dibenzofuran-2-ylcarbazole
CID 139555285
2-[8-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 139342775

Frequently Asked Questions

What is the IUPAC name of 9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole?
The IUPAC name of 9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole (CID 139500477) is 9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole.
What is the SMILES notation for 9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole?
The canonical SMILES for 9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole is c1ccc(-c2ccc3c4ccccc4n(-c4cc(-c5cc(-c6ccc7oc8ccccc8c7c6)nc(-c6ccccc6)n5)cc(-c5cc6ccccc6c6ccccc56)c4)c3c2)cc1.
What is the InChIKey of 9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole?
The InChIKey is SMTXQABTHXLBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3O/c1-3-15-38(16-4-1)40-27-29-50-49-23-11-13-25-56(49)63(57(50)36-40)45-32-43(52-34-41-19-7-8-20-46(41)47-21-9-10-22-48(47)52)31-44(33-45)55-37-54(61-60(62-55)39-17-5-2-6-18-39)42-28-30-59-53(35-42)51-24-12-14-26-58(51)64-59/h1-37H.
What are the key properties of 9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole?
9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole has a molecular weight of 815.98 g/mol, XLogP of 16.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole is sourced from PubChem (CID 139500477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).