9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole

C60H39N3 — CID 139500561

IUPAC9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc(-c5cc6ccccc6c6ccccc56)cc(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)c4)n3)cc2)cc1
InChIInChI=1S/C60H39N3/c1-4-16-40(17-5-1)42-28-30-44(31-29-42)57-39-56(43-20-8-3-9-21-43)61-60(62-57)48-34-47(55-37-46-22-10-11-23-50(46)51-24-12-13-25-52(51)55)35-49(36-48)63-58-27-15-14-26-53(58)54-33-32-45(38-59(54)63)41-18-6-2-7-19-41/h1-39H
InChIKeyIEZKHEIIDRMUSD-UHFFFAOYSA-N
MW801.99 g/mol
LogP15.88
Rot. Bonds7

About 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole

9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole (PubChem CID 139500561) has the molecular formula C60H39N3 and a molecular weight of 801.99 g/mol. Its IUPAC name is 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole.

Molecular Properties

Compound Name9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole
PubChem CID139500561
Molecular FormulaC60H39N3
Molecular Weight801.99 g/mol
Exact Mass801.31
IUPAC Name9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc(-c5cc6ccccc6c6ccccc56)cc(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)c4)n3)cc2)cc1
InChIInChI=1S/C60H39N3/c1-4-16-40(17-5-1)42-28-30-44(31-29-42)57-39-56(43-20-8-3-9-21-43)61-60(62-57)48-34-47(55-37-46-22-10-11-23-50(46)51-24-12-13-25-52(51)55)35-49(36-48)63-58-27-15-14-26-53(58)54-33-32-45(38-59(54)63)41-18-6-2-7-19-41/h1-39H
InChIKeyIEZKHEIIDRMUSD-UHFFFAOYSA-N
XLogP15.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.99
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole
CID 139500830
9-[3-[4-(9,9-dimethylfluoren-4-yl)-6-phenylpyrimidin-2-yl]-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
CID 139500970
9-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-2-phenylcarbazole
CID 139500477
3-[6-[3-phenanthren-9-yl-5-(2-phenylcarbazol-9-yl)phenyl]-4-phenyl-2-pyridinyl]-9-phenylcarbazole
CID 139500873
2-phenyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-triphenylen-2-ylphenyl]carbazole
CID 139500401
2-[9-(3,5-diphenylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 71286955
2-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 71287038
9-[3-phenanthren-9-yl-5-(4-phenyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenylcarbazole
CID 139500571
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
9-[3-(6-phenanthren-9-yl-4-phenyl-2-pyridinyl)-5-triphenylen-2-ylphenyl]-2-phenylcarbazole
CID 139500855
3-[9-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-[3-carbazol-9-yl-5-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole
CID 155380099

Frequently Asked Questions

What is the IUPAC name of 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole?
The IUPAC name of 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole (CID 139500561) is 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole.
What is the SMILES notation for 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole?
The canonical SMILES for 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cc(-c5cc6ccccc6c6ccccc56)cc(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)c4)n3)cc2)cc1.
What is the InChIKey of 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole?
The InChIKey is IEZKHEIIDRMUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N3/c1-4-16-40(17-5-1)42-28-30-44(31-29-42)57-39-56(43-20-8-3-9-21-43)61-60(62-57)48-34-47(55-37-46-22-10-11-23-50(46)51-24-12-13-25-52(51)55)35-49(36-48)63-58-27-15-14-26-53(58)54-33-32-45(38-59(54)63)41-18-6-2-7-19-41/h1-39H.
What are the key properties of 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole?
9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole has a molecular weight of 801.99 g/mol, XLogP of 15.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-phenanthren-9-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2-phenylcarbazole is sourced from PubChem (CID 139500561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).