2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole — IUPAC name, SMILES, InChIKey & properties

Name: 2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole

2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole (PubChem CID 158735720) has the molecular formula C187H115N13OS and a molecular weight of 2592.13 g/mol. Its IUPAC name is 2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole.

Molecular Properties

Compound Name	2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole
PubChem CID	158735720
Molecular Formula	C187H115N13OS
Molecular Weight	2592.13 g/mol
Exact Mass	2589.91
IUPAC Name	2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole
SMILES	c1ccc(-c2c3ccccc3c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)c3ccccc23)cc1.c1ccc(-n2c(-c3cc(-c4cccc(-c5ccncc5)c4)cc(-c4c5ccccc5cc5ccccc45)c3)nc3ccccc32)cc1.c1ccc(-n2c(-c3cc(-c4cccc(-c5ccncc5)c4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)nc3ccccc32)cc1.c1ccc2cc3c(-c4cc(-c5nc6ccccc6o5)nc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)c4)c4ccccc4cc3cc2c1
InChI	InChI=1S/C54H32N2O.C45H27N3S.C44H27N5.C44H29N3/c1-2-16-35-30-46-37(28-34(35)15-1)29-36-17-4-6-20-40(36)51(46)38-31-48(55-49(32-38)54-56-47-26-11-12-27-50(47)57-54)53-44-23-9-7-21-42(44)52(43-22-8-10-24-45(43)53)41-25-13-18-33-14-3-5-19-39(33)41;1-2-12-28(13-3-1)41-33-15-4-6-17-35(33)42(36-18-7-5-16-34(36)41)31-24-30(25-32(26-31)45-48-39-20-8-9-21-40(39)49-45)38-27-29-14-10-22-46-43(29)44-37(38)19-11-23-47-44;1-2-12-34(13-3-1)49-40-15-5-4-14-37(40)48-44(49)39-27-38(33-11-7-10-32(26-33)28-22-24-45-25-23-28)46-43(47-39)36-21-19-31-17-16-29-8-6-9-30-18-20-35(36)42(31)41(29)30;1-2-15-38(16-3-1)47-42-20-9-8-19-41(42)46-44(47)37-28-35(32-14-10-13-31(25-32)30-21-23-45-24-22-30)27-36(29-37)43-39-17-6-4-11-33(39)26-34-12-5-7-18-40(34)43/h1-32H;2*1-27H;1-29H
InChIKey	ILQQFAVXQRUZDK-UHFFFAOYSA-N
XLogP	49.35
TPSA	164.79 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	18
Heavy Atoms	202
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2592.13
LogP ≤ 5	49.35
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-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole?

The IUPAC name of 2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole (CID 158735720) is 2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole.

What is the SMILES notation for 2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole?

The canonical SMILES for 2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole is c1ccc(-c2c3ccccc3c(-c3cc(-c4nc5ccccc5s4)cc(-c4cc5cccnc5c5ncccc45)c3)c3ccccc23)cc1.c1ccc(-n2c(-c3cc(-c4cccc(-c5ccncc5)c4)cc(-c4c5ccccc5cc5ccccc45)c3)nc3ccccc32)cc1.c1ccc(-n2c(-c3cc(-c4cccc(-c5ccncc5)c4)nc(-c4ccc5ccc6cccc7ccc4c5c67)n3)nc3ccccc32)cc1.c1ccc2cc3c(-c4cc(-c5nc6ccccc6o5)nc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)c4)c4ccccc4cc3cc2c1.

What is the InChIKey of 2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole?

The InChIKey is ILQQFAVXQRUZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2O.C45H27N3S.C44H27N5.C44H29N3/c1-2-16-35-30-46-37(28-34(35)15-1)29-36-17-4-6-20-40(36)51(46)38-31-48(55-49(32-38)54-56-47-26-11-12-27-50(47)57-54)53-44-23-9-7-21-42(44)52(43-22-8-10-24-45(43)53)41-25-13-18-33-14-3-5-19-39(33)41;1-2-12-28(13-3-1)41-33-15-4-6-17-35(33)42(36-18-7-5-16-34(36)41)31-24-30(25-32(26-31)45-48-39-20-8-9-21-40(39)49-45)38-27-29-14-10-22-46-43(29)44-37(38)19-11-23-47-44;1-2-12-34(13-3-1)49-40-15-5-4-14-37(40)48-44(49)39-27-38(33-11-7-10-32(26-33)28-22-24-45-25-23-28)46-43(47-39)36-21-19-31-17-16-29-8-6-9-30-18-20-35(36)42(31)41(29)30;1-2-15-38(16-3-1)47-42-20-9-8-19-41(42)46-44(47)37-28-35(32-14-10-13-31(25-32)30-21-23-45-24-22-30)27-36(29-37)43-39-17-6-4-11-33(39)26-34-12-5-7-18-40(34)43/h1-32H;2*1-27H;1-29H.

What are the key properties of 2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole?

Where does this data come from?

All data for 2-[3-anthracen-9-yl-5-(3-pyridin-4-ylphenyl)phenyl]-1-phenylbenzimidazole;2-[6-(10-naphthalen-1-ylanthracen-9-yl)-4-tetracen-5-yl-2-pyridinyl]-1,3-benzoxazole;2-[3-(1,10-phenanthrolin-5-yl)-5-(10-phenylanthracen-9-yl)phenyl]-1,3-benzothiazole;1-phenyl-2-[2-pyren-1-yl-6-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]benzimidazole is sourced from PubChem (CID 158735720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).