2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline

C122H75N15O2 — CID 157171644

IUPAC2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline
SMILESC1=CC2=CC=C3C=CC=C4C(c5cc(-c6cccnc6)cc(-c6ccc(-c7nc8ccccc8o7)c7ccccc67)c5)=CC(=C1)C2C34.c1ccc(-n2c(-c3ccc(-c4cc(-c5cc6cccnc6c6ncccc56)nc(-c5cccnc5)n4)c4ccccc34)nc3ccccc32)cc1.c1cncc(-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)cc(-c3cc4cccnc4c4ncccc34)n2)c1
InChIInChI=1S/C44H27N7.C44H28N2O.C34H20N6O/c1-2-13-30(14-3-1)51-40-19-7-6-18-37(40)50-44(51)35-21-20-33(31-15-4-5-16-32(31)35)38-26-39(49-43(48-38)29-12-8-22-45-27-29)36-25-28-11-9-23-46-41(28)42-34(36)17-10-24-47-42;1-2-13-36-35(12-1)34(19-20-38(36)44-46-40-15-3-4-16-41(40)47-44)32-22-31(30-11-7-21-45-26-30)23-33(24-32)39-25-29-10-5-8-27-17-18-28-9-6-14-37(39)43(28)42(27)29;1-2-10-30-27(9-1)40-34(41-30)22-13-11-21(12-14-22)28-19-29(39-33(38-28)24-7-3-15-35-20-24)26-18-23-6-4-16-36-31(23)32-25(26)8-5-17-37-32/h1-27H;1-26,42-43H;1-20H
InChIKeyANNNFXUGHPBPOL-UHFFFAOYSA-N
MW1783.04 g/mol
LogP28.77
Rot. Bonds13

About 2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline

2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline (PubChem CID 157171644) has the molecular formula C122H75N15O2 and a molecular weight of 1783.04 g/mol. Its IUPAC name is 2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline
PubChem CID157171644
Molecular FormulaC122H75N15O2
Molecular Weight1783.04 g/mol
Exact Mass1781.62
IUPAC Name2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline
SMILESC1=CC2=CC=C3C=CC=C4C(c5cc(-c6cccnc6)cc(-c6ccc(-c7nc8ccccc8o7)c7ccccc67)c5)=CC(=C1)C2C34.c1ccc(-n2c(-c3ccc(-c4cc(-c5cc6cccnc6c6ncccc56)nc(-c5cccnc5)n4)c4ccccc34)nc3ccccc32)cc1.c1cncc(-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)cc(-c3cc4cccnc4c4ncccc34)n2)c1
InChIInChI=1S/C44H27N7.C44H28N2O.C34H20N6O/c1-2-13-30(14-3-1)51-40-19-7-6-18-37(40)50-44(51)35-21-20-33(31-15-4-5-16-32(31)35)38-26-39(49-43(48-38)29-12-8-22-45-27-29)36-25-28-11-9-23-46-41(28)42-34(36)17-10-24-47-42;1-2-13-36-35(12-1)34(19-20-38(36)44-46-40-15-3-4-16-41(40)47-44)32-22-31(30-11-7-21-45-26-30)23-33(24-32)39-25-29-10-5-8-27-17-18-28-9-6-14-37(39)43(28)42(27)29;1-2-10-30-27(9-1)40-34(41-30)22-13-11-21(12-14-22)28-19-29(39-33(38-28)24-7-3-15-35-20-24)26-18-23-6-4-16-36-31(23)32-25(26)8-5-17-37-32/h1-27H;1-26,42-43H;1-20H
InChIKeyANNNFXUGHPBPOL-UHFFFAOYSA-N
XLogP28.77
TPSA211.67 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001783.04
LogP ≤ 528.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline with MolForge

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Related Compounds

5-(4-(1-Phenyl-1H-benzo[d]imidazol-2-yl)phenyl)-2-(quinolin-6-yl)benzo[d]oxazole
CID 90257208
2-[3-[4-[3-(4-Methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 58480069
2-[3-[4-[3,5-Bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 59439666
6-[7-(difluoromethyl)-1-[6-(methylcarbamoylamino)-2-pyridinyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]-2-[6-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)quinolin-5-yl]-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-N-methyl-1,3-benzoxazole-4-carboxamide
CID 132181505
1-[7-[5-amino-7-fluoro-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methyl]imidazo[1,2-c]quinazolin-10-yl]-5-[(5-amino-7-methoxyimidazo[1,2-c]quinazolin-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3,4-difluorophenyl)ethanone
CID 138721222
2-[3-[3-[[2-(Difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylidenepyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 139551461
2-[2-Methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 139551495
CID 157119212
CID 157119212
4-[4-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-2,5,6-trimethylpyrimidine;2,4,5-trimethyl-6-[3-(5-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]pyrimidine;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzoxazole
CID 157544793
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 157769145
7-(2,7-dimethyl-3H-benzimidazol-5-yl)-5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazine;5-fluoro-7-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-3-piperidin-4-yl-1,2,4-benzotriazine;6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole
CID 158781212
CID 159377111
CID 159377111

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline (CID 157171644) is 2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline is C1=CC2=CC=C3C=CC=C4C(c5cc(-c6cccnc6)cc(-c6ccc(-c7nc8ccccc8o7)c7ccccc67)c5)=CC(=C1)C2C34.c1ccc(-n2c(-c3ccc(-c4cc(-c5cc6cccnc6c6ncccc56)nc(-c5cccnc5)n4)c4ccccc34)nc3ccccc32)cc1.c1cncc(-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)cc(-c3cc4cccnc4c4ncccc34)n2)c1.
What is the InChIKey of 2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline?
The InChIKey is ANNNFXUGHPBPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N7.C44H28N2O.C34H20N6O/c1-2-13-30(14-3-1)51-40-19-7-6-18-37(40)50-44(51)35-21-20-33(31-15-4-5-16-32(31)35)38-26-39(49-43(48-38)29-12-8-22-45-27-29)36-25-28-11-9-23-46-41(28)42-34(36)17-10-24-47-42;1-2-13-36-35(12-1)34(19-20-38(36)44-46-40-15-3-4-16-41(40)47-44)32-22-31(30-11-7-21-45-26-30)23-33(24-32)39-25-29-10-5-8-27-17-18-28-9-6-14-37(39)43(28)42(27)29;1-2-10-30-27(9-1)40-34(41-30)22-13-11-21(12-14-22)28-19-29(39-33(38-28)24-7-3-15-35-20-24)26-18-23-6-4-16-36-31(23)32-25(26)8-5-17-37-32/h1-27H;1-26,42-43H;1-20H.
What are the key properties of 2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline?
2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline has a molecular weight of 1783.04 g/mol, XLogP of 28.77, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]naphthalen-1-yl]-1,3-benzoxazole;2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole;5-[6-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline is sourced from PubChem (CID 157171644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).