4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole

C155H97N9O — CID 158428632

IUPAC4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole
SMILESc1cc(-c2nc3ccccc3o2)cc(-c2cc(-c3ccc4ccccc4c3)nc3ccc(-c4cc5ccccc5c5ccccc45)cc23)c1.c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc6ccccc6c5)nc5ccc(-c6cc7ccccc7c7ccccc67)cc45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc6ccccc6c5)nc5ccc(-c6cc7ccccc7c7ccccc67)cc45)cn3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C55H35N3.C54H34N4.C46H28N2O/c1-3-14-38(15-4-1)53-35-54(58-55(57-53)40-16-5-2-6-17-40)39-26-24-37(25-27-39)49-34-52(44-28-23-36-13-7-8-18-41(36)31-44)56-51-30-29-43(33-50(49)51)48-32-42-19-9-10-20-45(42)46-21-11-12-22-47(46)48;1-3-14-36(15-4-1)52-33-53(58-54(57-52)37-16-5-2-6-17-37)50-28-26-42(34-55-50)47-32-51(41-24-23-35-13-7-8-18-38(35)29-41)56-49-27-25-40(31-48(47)49)46-30-39-19-9-10-20-43(39)44-21-11-12-22-45(44)46;1-2-11-30-24-34(21-20-29(30)10-1)44-28-40(31-13-9-14-35(25-31)46-48-43-18-7-8-19-45(43)49-46)41-27-33(22-23-42(41)47-44)39-26-32-12-3-4-15-36(32)37-16-5-6-17-38(37)39/h1-35H;1-34H;1-28H
InChIKeyHBJJDOJRTMRFDE-UHFFFAOYSA-N
MW2101.54 g/mol
LogP40.87
Rot. Bonds16

About 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole

4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole (PubChem CID 158428632) has the molecular formula C155H97N9O and a molecular weight of 2101.54 g/mol. Its IUPAC name is 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole
PubChem CID158428632
Molecular FormulaC155H97N9O
Molecular Weight2101.54 g/mol
Exact Mass2099.78
IUPAC Name4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole
SMILESc1cc(-c2nc3ccccc3o2)cc(-c2cc(-c3ccc4ccccc4c3)nc3ccc(-c4cc5ccccc5c5ccccc45)cc23)c1.c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc6ccccc6c5)nc5ccc(-c6cc7ccccc7c7ccccc67)cc45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc6ccccc6c5)nc5ccc(-c6cc7ccccc7c7ccccc67)cc45)cn3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C55H35N3.C54H34N4.C46H28N2O/c1-3-14-38(15-4-1)53-35-54(58-55(57-53)40-16-5-2-6-17-40)39-26-24-37(25-27-39)49-34-52(44-28-23-36-13-7-8-18-41(36)31-44)56-51-30-29-43(33-50(49)51)48-32-42-19-9-10-20-45(42)46-21-11-12-22-47(46)48;1-3-14-36(15-4-1)52-33-53(58-54(57-52)37-16-5-2-6-17-37)50-28-26-42(34-55-50)47-32-51(41-24-23-35-13-7-8-18-38(35)29-41)56-49-27-25-40(31-48(47)49)46-30-39-19-9-10-20-43(39)44-21-11-12-22-45(44)46;1-2-11-30-24-34(21-20-29(30)10-1)44-28-40(31-13-9-14-35(25-31)46-48-43-18-7-8-19-45(43)49-46)41-27-33(22-23-42(41)47-44)39-26-32-12-3-4-15-36(32)37-16-5-6-17-38(37)39/h1-35H;1-34H;1-28H
InChIKeyHBJJDOJRTMRFDE-UHFFFAOYSA-N
XLogP40.87
TPSA129.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms165
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002101.54
LogP ≤ 540.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole (CID 158428632) is 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole is c1cc(-c2nc3ccccc3o2)cc(-c2cc(-c3ccc4ccccc4c3)nc3ccc(-c4cc5ccccc5c5ccccc45)cc23)c1.c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc6ccccc6c5)nc5ccc(-c6cc7ccccc7c7ccccc67)cc45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc6ccccc6c5)nc5ccc(-c6cc7ccccc7c7ccccc67)cc45)cn3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole?
The InChIKey is HBJJDOJRTMRFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3.C54H34N4.C46H28N2O/c1-3-14-38(15-4-1)53-35-54(58-55(57-53)40-16-5-2-6-17-40)39-26-24-37(25-27-39)49-34-52(44-28-23-36-13-7-8-18-41(36)31-44)56-51-30-29-43(33-50(49)51)48-32-42-19-9-10-20-45(42)46-21-11-12-22-47(46)48;1-3-14-36(15-4-1)52-33-53(58-54(57-52)37-16-5-2-6-17-37)50-28-26-42(34-55-50)47-32-51(41-24-23-35-13-7-8-18-38(35)29-41)56-49-27-25-40(31-48(47)49)46-30-39-19-9-10-20-43(39)44-21-11-12-22-45(44)46;1-2-11-30-24-34(21-20-29(30)10-1)44-28-40(31-13-9-14-35(25-31)46-48-43-18-7-8-19-45(43)49-46)41-27-33(22-23-42(41)47-44)39-26-32-12-3-4-15-36(32)37-16-5-6-17-38(37)39/h1-35H;1-34H;1-28H.
What are the key properties of 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole?
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole has a molecular weight of 2101.54 g/mol, XLogP of 40.87, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;4-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]-2-naphthalen-2-yl-6-phenanthren-9-ylquinoline;2-[3-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 158428632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).