2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine

C62H47N5 — CID 155306728

IUPAC2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine
SMILESC=C1CC(c2ccc(-c3ccccc3)cc2)=NC(c2ccc(-c3ccccc3)cc2)=NC1c1cc(-c2cccc(-c3nc4ccccn4c3-c3ccccc3)c2)cc(-c2ccc(C)nc2C)c1
InChIInChI=1S/C62H47N5/c1-41-36-57(48-30-26-46(27-31-48)44-16-7-4-8-17-44)64-62(50-32-28-47(29-33-50)45-18-9-5-10-19-45)66-59(41)55-39-53(38-54(40-55)56-34-25-42(2)63-43(56)3)51-22-15-23-52(37-51)60-61(49-20-11-6-12-21-49)67-35-14-13-24-58(67)65-60/h4-35,37-40,59H,1,36H2,2-3H3
InChIKeyPODRTDNHBKDZBE-UHFFFAOYSA-N
MW862.09 g/mol
LogP15.29
Rot. Bonds9

About 2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine

2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine (PubChem CID 155306728) has the molecular formula C62H47N5 and a molecular weight of 862.09 g/mol. Its IUPAC name is 2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine
PubChem CID155306728
Molecular FormulaC62H47N5
Molecular Weight862.09 g/mol
Exact Mass861.38
IUPAC Name2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine
SMILESC=C1CC(c2ccc(-c3ccccc3)cc2)=NC(c2ccc(-c3ccccc3)cc2)=NC1c1cc(-c2cccc(-c3nc4ccccn4c3-c3ccccc3)c2)cc(-c2ccc(C)nc2C)c1
InChIInChI=1S/C62H47N5/c1-41-36-57(48-30-26-46(27-31-48)44-16-7-4-8-17-44)64-62(50-32-28-47(29-33-50)45-18-9-5-10-19-45)66-59(41)55-39-53(38-54(40-55)56-34-25-42(2)63-43(56)3)51-22-15-23-52(37-51)60-61(49-20-11-6-12-21-49)67-35-14-13-24-58(67)65-60/h4-35,37-40,59H,1,36H2,2-3H3
InChIKeyPODRTDNHBKDZBE-UHFFFAOYSA-N
XLogP15.29
TPSA54.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.09
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-naphthalen-2-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine
CID 164781014
3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine
CID 164780984
5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 164781279
3-phenyl-2-[4-(5,5,10,10-tetramethyl-7-phenylindeno[2,1-a]inden-2-yl)phenyl]imidazo[1,2-a]pyridine
CID 90068448
3-[4-[3-(2,6-dimethyl-3-pyridinyl)-5-naphthalen-2-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine;3-[4-[3-(2,6-dimethyl-4-pyridinyl)-5-naphthalen-2-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine;3-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-2-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine
CID 165095906
3-phenyl-2-[3-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]imidazo[1,2-a]pyridine
CID 164781284
2-phenyl-3-[3-[3-phenyl-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]phenyl]quinoxaline
CID 164781299
3-phenyl-2-[3-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]imidazo[1,2-a]pyridine
CID 168835790
2-phenyl-3-[3-[3-phenyl-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]phenyl]quinoxaline;2-phenyl-3-[4-[3-phenyl-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]phenyl]quinoxaline;2-phenyl-3-[3-phenyl-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]quinoxaline
CID 164994147
2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-4-ylphenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine;2-[3-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-5-(6-methyl-2-pyridinyl)phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine
CID 165079372
5-phenyl-2-[4-phenyl-6-[3-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-pyridinyl]phenol
CID 169318160
3-phenyl-2-[4-[3-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]phenyl]imidazo[1,2-a]pyridine
CID 168835954

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine?
The IUPAC name of 2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine (CID 155306728) is 2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine.
What is the SMILES notation for 2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine?
The canonical SMILES for 2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine is C=C1CC(c2ccc(-c3ccccc3)cc2)=NC(c2ccc(-c3ccccc3)cc2)=NC1c1cc(-c2cccc(-c3nc4ccccn4c3-c3ccccc3)c2)cc(-c2ccc(C)nc2C)c1.
What is the InChIKey of 2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine?
The InChIKey is PODRTDNHBKDZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47N5/c1-41-36-57(48-30-26-46(27-31-48)44-16-7-4-8-17-44)64-62(50-32-28-47(29-33-50)45-18-9-5-10-19-45)66-59(41)55-39-53(38-54(40-55)56-34-25-42(2)63-43(56)3)51-22-15-23-52(37-51)60-61(49-20-11-6-12-21-49)67-35-14-13-24-58(67)65-60/h4-35,37-40,59H,1,36H2,2-3H3.
What are the key properties of 2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine?
2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine has a molecular weight of 862.09 g/mol, XLogP of 15.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-[5-methylidene-2,7-bis(4-phenylphenyl)-4,6-dihydro-1,3-diazepin-4-yl]phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine is sourced from PubChem (CID 155306728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).