3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine

C46H30N6 — CID 23391354

IUPAC3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine
SMILESC1=CC2N=C(c3cc(-c4ccc5ccc6cccc7ccc4c5c67)cc(-c4nc5cccnc5n4-c4ccccc4)c3)N(c3ccccc3)C2N=C1
InChIInChI=1S/C46H30N6/c1-3-12-35(13-4-1)51-43(49-39-16-8-24-47-45(39)51)33-26-32(37-22-20-31-19-18-29-10-7-11-30-21-23-38(37)42(31)41(29)30)27-34(28-33)44-50-40-17-9-25-48-46(40)52(44)36-14-5-2-6-15-36/h1-28,39,45H
InChIKeyVFUHWMMKBBKDFY-UHFFFAOYSA-N
MW666.79 g/mol
LogP10.25
Rot. Bonds5

About 3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine

3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine (PubChem CID 23391354) has the molecular formula C46H30N6 and a molecular weight of 666.79 g/mol. Its IUPAC name is 3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine
PubChem CID23391354
Molecular FormulaC46H30N6
Molecular Weight666.79 g/mol
Exact Mass666.25
IUPAC Name3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine
SMILESC1=CC2N=C(c3cc(-c4ccc5ccc6cccc7ccc4c5c67)cc(-c4nc5cccnc5n4-c4ccccc4)c3)N(c3ccccc3)C2N=C1
InChIInChI=1S/C46H30N6/c1-3-12-35(13-4-1)51-43(49-39-16-8-24-47-45(39)51)33-26-32(37-22-20-31-19-18-29-10-7-11-30-21-23-38(37)42(31)41(29)30)27-34(28-33)44-50-40-17-9-25-48-46(40)52(44)36-14-5-2-6-15-36/h1-28,39,45H
InChIKeyVFUHWMMKBBKDFY-UHFFFAOYSA-N
XLogP10.25
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine
CID 23391353
2-naphthalen-2-yl-3-phenylimidazo[4,5-b]pyridine
CID 23527790
2-[3-fluoro-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine
CID 23391315
2-[3-bromo-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine
CID 23391310
3-phenyl-2-[2,4,5-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine
CID 20606867
3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine
CID 59016975
3-phenyl-2-[4-[10-[4-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]anthracen-9-yl]phenyl]imidazo[4,5-b]pyridine
CID 23391355
2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine
CID 163874887
10-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-9H-acridine
CID 134165982
3-phenyl-2-[2-phenyl-6-(3-phenylimidazo[4,5-b]pyridin-2-yl)pyrimidin-4-yl]imidazo[4,5-b]pyridine
CID 59336473
9,10,11,12-tetraphenyl-22-(3-phenylimidazo[4,5-b]pyridin-2-yl)-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 58732005
2-[3,5-bis[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]-3-(2-methylphenyl)imidazo[4,5-b]pyridine;2-[3,5-bis(3-naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-naphthalen-1-ylimidazo[4,5-b]pyridine;2-[3,5-bis[3-(2-phenylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]-3-(2-phenylphenyl)imidazo[4,5-b]pyridine
CID 159563284

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine?
The IUPAC name of 3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine (CID 23391354) is 3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine is C1=CC2N=C(c3cc(-c4ccc5ccc6cccc7ccc4c5c67)cc(-c4nc5cccnc5n4-c4ccccc4)c3)N(c3ccccc3)C2N=C1.
What is the InChIKey of 3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine?
The InChIKey is VFUHWMMKBBKDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N6/c1-3-12-35(13-4-1)51-43(49-39-16-8-24-47-45(39)51)33-26-32(37-22-20-31-19-18-29-10-7-11-30-21-23-38(37)42(31)41(29)30)27-34(28-33)44-50-40-17-9-25-48-46(40)52(44)36-14-5-2-6-15-36/h1-28,39,45H.
What are the key properties of 3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine?
3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine has a molecular weight of 666.79 g/mol, XLogP of 10.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[3-(3-phenyl-3a,7a-dihydroimidazo[4,5-b]pyridin-2-yl)-5-pyren-1-ylphenyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 23391354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).