2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole

C139H85N7O2 — CID 158816030

IUPAC2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole
SMILESc1cc(-c2ccc3ccccc3n2)cc(-c2cc(-c3ccc4ccccc4c3)nc3ccc(-c4cc5ccccc5c5ccccc45)cc23)c1.c1ccc2cc(-c3cc(-c4ccc(-c5nc6ccccc6o5)cc4)c4cc(-c5cc6ccccc6c6ccccc56)ccc4n3)ccc2c1.c1ccc2cc(-c3cc(-c4ccc(-c5nc6ccccc6o5)nc4)c4cc(-c5cc6ccccc6c6ccccc56)ccc4n3)ccc2c1
InChIInChI=1S/C48H30N2.C46H28N2O.C45H27N3O/c1-2-12-33-26-38(21-20-31(33)10-1)48-30-43(34-14-9-15-37(27-34)46-24-22-32-11-4-8-19-45(32)49-46)44-29-36(23-25-47(44)50-48)42-28-35-13-3-5-16-39(35)40-17-6-7-18-41(40)42;1-2-10-32-25-35(22-17-29(32)9-1)44-28-40(30-18-20-31(21-19-30)46-48-43-15-7-8-16-45(43)49-46)41-27-34(23-24-42(41)47-44)39-26-33-11-3-4-12-36(33)37-13-5-6-14-38(37)39;1-2-10-29-23-32(18-17-28(29)9-1)43-26-38(33-20-22-42(46-27-33)45-48-41-15-7-8-16-44(41)49-45)39-25-31(19-21-40(39)47-43)37-24-30-11-3-4-12-34(30)35-13-5-6-14-36(35)37/h1-30H;1-28H;1-27H
InChIKeyIVGVRUSXTCXVHJ-UHFFFAOYSA-N
MW1885.26 g/mol
LogP37.31
Rot. Bonds12

About 2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole

2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole (PubChem CID 158816030) has the molecular formula C139H85N7O2 and a molecular weight of 1885.26 g/mol. Its IUPAC name is 2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole
PubChem CID158816030
Molecular FormulaC139H85N7O2
Molecular Weight1885.26 g/mol
Exact Mass1883.68
IUPAC Name2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole
SMILESc1cc(-c2ccc3ccccc3n2)cc(-c2cc(-c3ccc4ccccc4c3)nc3ccc(-c4cc5ccccc5c5ccccc45)cc23)c1.c1ccc2cc(-c3cc(-c4ccc(-c5nc6ccccc6o5)cc4)c4cc(-c5cc6ccccc6c6ccccc56)ccc4n3)ccc2c1.c1ccc2cc(-c3cc(-c4ccc(-c5nc6ccccc6o5)nc4)c4cc(-c5cc6ccccc6c6ccccc56)ccc4n3)ccc2c1
InChIInChI=1S/C48H30N2.C46H28N2O.C45H27N3O/c1-2-12-33-26-38(21-20-31(33)10-1)48-30-43(34-14-9-15-37(27-34)46-24-22-32-11-4-8-19-45(32)49-46)44-29-36(23-25-47(44)50-48)42-28-35-13-3-5-16-39(35)40-17-6-7-18-41(40)42;1-2-10-32-25-35(22-17-29(32)9-1)44-28-40(30-18-20-31(21-19-30)46-48-43-15-7-8-16-45(43)49-46)41-27-34(23-24-42(41)47-44)39-26-33-11-3-4-12-36(33)37-13-5-6-14-38(37)39;1-2-10-29-23-32(18-17-28(29)9-1)43-26-38(33-20-22-42(46-27-33)45-48-41-15-7-8-16-44(41)49-45)39-25-31(19-21-40(39)47-43)37-24-30-11-3-4-12-34(30)35-13-5-6-14-36(35)37/h1-30H;1-28H;1-27H
InChIKeyIVGVRUSXTCXVHJ-UHFFFAOYSA-N
XLogP37.31
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001885.26
LogP ≤ 537.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole (CID 158816030) is 2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole is c1cc(-c2ccc3ccccc3n2)cc(-c2cc(-c3ccc4ccccc4c3)nc3ccc(-c4cc5ccccc5c5ccccc45)cc23)c1.c1ccc2cc(-c3cc(-c4ccc(-c5nc6ccccc6o5)cc4)c4cc(-c5cc6ccccc6c6ccccc56)ccc4n3)ccc2c1.c1ccc2cc(-c3cc(-c4ccc(-c5nc6ccccc6o5)nc4)c4cc(-c5cc6ccccc6c6ccccc56)ccc4n3)ccc2c1.
What is the InChIKey of 2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole?
The InChIKey is IVGVRUSXTCXVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2.C46H28N2O.C45H27N3O/c1-2-12-33-26-38(21-20-31(33)10-1)48-30-43(34-14-9-15-37(27-34)46-24-22-32-11-4-8-19-45(32)49-46)44-29-36(23-25-47(44)50-48)42-28-35-13-3-5-16-39(35)40-17-6-7-18-41(40)42;1-2-10-32-25-35(22-17-29(32)9-1)44-28-40(30-18-20-31(21-19-30)46-48-43-15-7-8-16-45(43)49-46)41-27-34(23-24-42(41)47-44)39-26-33-11-3-4-12-36(33)37-13-5-6-14-38(37)39;1-2-10-29-23-32(18-17-28(29)9-1)43-26-38(33-20-22-42(46-27-33)45-48-41-15-7-8-16-44(41)49-45)39-25-31(19-21-40(39)47-43)37-24-30-11-3-4-12-34(30)35-13-5-6-14-36(35)37/h1-30H;1-28H;1-27H.
What are the key properties of 2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole?
2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole has a molecular weight of 1885.26 g/mol, XLogP of 37.31, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)phenyl]-1,3-benzoxazole;2-naphthalen-2-yl-6-phenanthren-9-yl-4-(3-quinolin-2-ylphenyl)quinoline;2-[5-(2-naphthalen-2-yl-6-phenanthren-9-ylquinolin-4-yl)-2-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 158816030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).