2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole — IUPAC name, SMILES, InChIKey & properties

Name: 2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole

2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole (PubChem CID 159827205) has the molecular formula C173H106N10O4S and a molecular weight of 2420.88 g/mol. Its IUPAC name is 2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name	2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole
PubChem CID	159827205
Molecular Formula	C173H106N10O4S
Molecular Weight	2420.88 g/mol
Exact Mass	2418.81
IUPAC Name	2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole
SMILES	c1ccc(-n2c(-c3c4ccccc4c(-c4cc(-c5nc6ccccc6o5)cc(-c5cccc6ccccc56)c4)c4ccccc34)nc3ccccc32)cc1.c1ccc2c(-c3ccc(-c4cccc5ccccc45)c(-c4ccc(-c5nc6ccccc6o5)cc4)c3)cccc2c1.c1ccc2c(-c3cnc(-c4cccc5ccccc45)c(-c4ccc(-c5nc6ccccc6o5)cc4)c3)cccc2c1.c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4s3)cc(-c3c4ccccc4c(-c4nc5ccccc5o4)c4ccccc34)c1)c1cccnc12
InChI	InChI=1S/C50H31N3O.C46H26N4OS.C39H25NO.C38H24N2O/c1-2-17-36(18-3-1)53-45-27-12-10-25-43(45)51-49(53)48-41-22-8-6-20-39(41)47(40-21-7-9-23-42(40)48)34-29-33(38-24-14-16-32-15-4-5-19-37(32)38)30-35(31-34)50-52-44-26-11-13-28-46(44)54-50;1-3-14-33-31(12-1)41(32-13-2-4-15-34(32)42(33)45-49-37-17-5-7-19-39(37)51-45)29-23-28(24-30(25-29)46-50-38-18-6-8-20-40(38)52-46)36-26-27-11-9-21-47-43(27)44-35(36)16-10-22-48-44;1-3-13-31-26(9-1)11-7-15-33(31)30-23-24-35(34-16-8-12-27-10-2-4-14-32(27)34)36(25-30)28-19-21-29(22-20-28)39-40-37-17-5-6-18-38(37)41-39;1-3-13-30-25(9-1)11-7-15-32(30)29-23-34(37(39-24-29)33-16-8-12-26-10-2-4-14-31(26)33)27-19-21-28(22-20-27)38-40-35-17-5-6-18-36(35)41-38/h1-31H;1-26H;1-25H;1-24H
InChIKey	NMZMAPKNLZZIRB-UHFFFAOYSA-N
XLogP	46.80
TPSA	173.50 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	17
Heavy Atoms	188
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2420.88
LogP ≤ 5	46.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole (CID 159827205) is 2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole is c1ccc(-n2c(-c3c4ccccc4c(-c4cc(-c5nc6ccccc6o5)cc(-c5cccc6ccccc56)c4)c4ccccc34)nc3ccccc32)cc1.c1ccc2c(-c3ccc(-c4cccc5ccccc45)c(-c4ccc(-c5nc6ccccc6o5)cc4)c3)cccc2c1.c1ccc2c(-c3cnc(-c4cccc5ccccc45)c(-c4ccc(-c5nc6ccccc6o5)cc4)c3)cccc2c1.c1cnc2c(c1)cc(-c1cc(-c3nc4ccccc4s3)cc(-c3c4ccccc4c(-c4nc5ccccc5o4)c4ccccc34)c1)c1cccnc12.

What is the InChIKey of 2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole?

The InChIKey is NMZMAPKNLZZIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3O.C46H26N4OS.C39H25NO.C38H24N2O/c1-2-17-36(18-3-1)53-45-27-12-10-25-43(45)51-49(53)48-41-22-8-6-20-39(41)47(40-21-7-9-23-42(40)48)34-29-33(38-24-14-16-32-15-4-5-19-37(32)38)30-35(31-34)50-52-44-26-11-13-28-46(44)54-50;1-3-14-33-31(12-1)41(32-13-2-4-15-34(32)42(33)45-49-37-17-5-7-19-39(37)51-45)29-23-28(24-30(25-29)46-50-38-18-6-8-20-40(38)52-46)36-26-27-11-9-21-47-43(27)44-35(36)16-10-22-48-44;1-3-13-31-26(9-1)11-7-15-33(31)30-23-24-35(34-16-8-12-27-10-2-4-14-32(27)34)36(25-30)28-19-21-29(22-20-28)39-40-37-17-5-6-18-38(37)41-39;1-3-13-30-25(9-1)11-7-15-32(30)29-23-34(37(39-24-29)33-16-8-12-26-10-2-4-14-31(26)33)27-19-21-28(22-20-27)38-40-35-17-5-6-18-36(35)41-38/h1-31H;1-26H;1-25H;1-24H.

What are the key properties of 2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole?

Where does this data come from?

All data for 2-[10-[3-(1,3-benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-ylphenyl)phenyl]-1,3-benzoxazole;2-[4-(2,5-dinaphthalen-1-yl-3-pyridinyl)phenyl]-1,3-benzoxazole;2-[3-naphthalen-1-yl-5-[10-(1-phenylbenzimidazol-2-yl)anthracen-9-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 159827205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).