3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline

C53H34N3- — CID 169078234

IUPAC3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline
SMILESC1=C(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)N=C(c2ccc(-c3cnc4ccccc4c3)cc2)[N-]C1c1cc2ccccc2c2ccccc12
InChIInChI=1S/C53H34N3/c1-4-14-42-38(11-1)30-48(46-18-8-6-16-44(42)46)35-23-25-36(26-24-35)51-32-52(49-31-39-12-2-5-15-43(39)45-17-7-9-19-47(45)49)56-53(55-51)37-27-21-34(22-28-37)41-29-40-13-3-10-20-50(40)54-33-41/h1-33,52H/q-1
InChIKeyNXKLGGXGQGCGRA-UHFFFAOYSA-N
MW712.88 g/mol
LogP14.10
Rot. Bonds5

About 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline

3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline (PubChem CID 169078234) has the molecular formula C53H34N3- and a molecular weight of 712.88 g/mol. Its IUPAC name is 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline.

Molecular Properties

Compound Name3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline
PubChem CID169078234
Molecular FormulaC53H34N3-
Molecular Weight712.88 g/mol
Exact Mass712.28
IUPAC Name3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline
SMILESC1=C(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)N=C(c2ccc(-c3cnc4ccccc4c3)cc2)[N-]C1c1cc2ccccc2c2ccccc12
InChIInChI=1S/C53H34N3/c1-4-14-42-38(11-1)30-48(46-18-8-6-16-44(42)46)35-23-25-36(26-24-35)51-32-52(49-31-39-12-2-5-15-43(39)45-17-7-9-19-47(45)49)56-53(55-51)37-27-21-34(22-28-37)41-29-40-13-3-10-20-50(40)54-33-41/h1-33,52H/q-1
InChIKeyNXKLGGXGQGCGRA-UHFFFAOYSA-N
XLogP14.10
TPSA39.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.88
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline?
The IUPAC name of 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline (CID 169078234) is 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline.
What is the SMILES notation for 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline?
The canonical SMILES for 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline is C1=C(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)N=C(c2ccc(-c3cnc4ccccc4c3)cc2)[N-]C1c1cc2ccccc2c2ccccc12.
What is the InChIKey of 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline?
The InChIKey is NXKLGGXGQGCGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N3/c1-4-14-42-38(11-1)30-48(46-18-8-6-16-44(42)46)35-23-25-36(26-24-35)51-32-52(49-31-39-12-2-5-15-43(39)45-17-7-9-19-47(45)49)56-53(55-51)37-27-21-34(22-28-37)41-29-40-13-3-10-20-50(40)54-33-41/h1-33,52H/q-1.
What are the key properties of 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline?
3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline has a molecular weight of 712.88 g/mol, XLogP of 14.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)-4H-pyrimidin-3-id-2-yl]phenyl]quinoline is sourced from PubChem (CID 169078234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).