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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Related Compounds

3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]quinoline
CID 58462269
3-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoline;3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]quinoline;3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]quinoline;3-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 165062621
3-[10-[4-[4-(10-quinolin-3-ylanthracen-9-yl)phenyl]phenyl]anthracen-9-yl]quinoline
CID 59861500
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402315
3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline
CID 166647639
3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline
CID 129301230
3-anthracen-9-ylquinoline
CID 170654314
4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;4-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)pyrimidin-2-yl]phenyl]isoquinoline;3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
CID 158353783
3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 58322558
3-[4-[3-[2,6-di(quinolin-3-yl)pyrimidin-4-yl]phenyl]-6-quinolin-3-ylpyrimidin-2-yl]quinoline;2-naphthalen-2-yl-4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-6-phenylpyrimidine;3-[4-[2-naphthalen-2-yl-6-[3-[2-naphthalen-2-yl-6-(4-quinolin-3-ylphenyl)pyrimidin-4-yl]phenyl]pyrimidin-4-yl]phenyl]quinoline;3-[4-[4-naphthalen-2-yl-6-[3-[6-naphthalen-2-yl-2-(4-quinolin-3-ylphenyl)pyrimidin-4-yl]phenyl]pyrimidin-2-yl]phenyl]quinoline;3-[4-[2-phenanthren-9-yl-6-[3-[2-phenanthren-9-yl-6-(4-quinolin-3-ylphenyl)pyrimidin-4-yl]phenyl]pyrimidin-4-yl]phenyl]quinoline;3-[4-[4-phenanthren-9-yl-6-[3-[6-phenanthren-9-yl-2-(4-quinolin-3-ylphenyl)pyrimidin-4-yl]phenyl]pyrimidin-2-yl]phenyl]quinoline
CID 157214730
3-[4-(4-fluorophenyl)phenyl]quinoline
CID 171056588
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 58322553

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).