bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane)

C52H52N8O4 — CID 139197584

IUPACbis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane)
SMILESC1COCCO1.C1COCCO1.c1c[nH]c(C(c2ccc(-c3c[nH]c4ncccc34)cc2)c2ccc[nH]2)c1.c1c[nH]c(C(c2ccc(-c3c[nH]c4ncccc34)cc2)c2ccc[nH]2)c1
InChIInChI=1S/2C22H18N4.2C4H8O2/c2*1-4-17-18(14-26-22(17)25-13-1)15-7-9-16(10-8-15)21(19-5-2-11-23-19)20-6-3-12-24-20;2*1-2-6-4-3-5-1/h2*1-14,21,23-24H,(H,25,26);2*1-4H2
InChIKeyAYXSSNDTCRSYSH-UHFFFAOYSA-N
MW853.04 g/mol
LogP10.20
Rot. Bonds8

About bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane)

bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane) (PubChem CID 139197584) has the molecular formula C52H52N8O4 and a molecular weight of 853.04 g/mol. Its IUPAC name is bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane).

Molecular Properties

Compound Namebis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane)
PubChem CID139197584
Molecular FormulaC52H52N8O4
Molecular Weight853.04 g/mol
Exact Mass852.41
IUPAC Namebis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane)
SMILESC1COCCO1.C1COCCO1.c1c[nH]c(C(c2ccc(-c3c[nH]c4ncccc34)cc2)c2ccc[nH]2)c1.c1c[nH]c(C(c2ccc(-c3c[nH]c4ncccc34)cc2)c2ccc[nH]2)c1
InChIInChI=1S/2C22H18N4.2C4H8O2/c2*1-4-17-18(14-26-22(17)25-13-1)15-7-9-16(10-8-15)21(19-5-2-11-23-19)20-6-3-12-24-20;2*1-2-6-4-3-5-1/h2*1-14,21,23-24H,(H,25,26);2*1-4H2
InChIKeyAYXSSNDTCRSYSH-UHFFFAOYSA-N
XLogP10.20
TPSA157.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.04
LogP ≤ 510.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-(piperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-((tetrahydro-2H-pyran-4-yl)methyl)pyridin-2-amine
CID 86292428
7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine;7-[(4-ethylphenyl)methyl]-2-pentyl-7H-pyrrolo[3,2-d]pyrimidin-4-amine;2-pentyl-7H-purin-6-amine
CID 161606637
3-[4-[2,3,4,5,6-pentakis[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]phenyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 90855440
3-[2,4,5-tris(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 91126471
(Cryptand-222)potassium (2-methylimidazolato)(meso-tetraphenylporphinato)ferrate(II)-2-methylimidazole-tetrahydrofuran (1/1/2)
CID 139062533
[Fe(TPP)(4-MeHIm)~2~]2(K(222)Cl)
CID 139067894
tetrakis(1,4-dioxane);bis(3-[4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(rhodium(2+));tetraacetate
CID 139156751
dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine)
CID 139197586
copper bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine)
CID 139197589
Dilithium;benzene;iron(2+);oxolane;bis(pyrrolo[2,3-b]pyridin-1-ide);bis(pyrrolo[2,3-b]pyridin-7-ium-1-ide)
CID 168338518
3-phenyl-2-[7-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-3,3'-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)-5,5'-spirobi[benzo[b][1]benzogermole]-7'-yl]imidazo[4,5-b]pyridine
CID 59866423
1H-indole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine
CID 69163199

Frequently Asked Questions

What is the IUPAC name of bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane)?
The IUPAC name of bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane) (CID 139197584) is bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane).
What is the SMILES notation for bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane)?
The canonical SMILES for bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane) is C1COCCO1.C1COCCO1.c1c[nH]c(C(c2ccc(-c3c[nH]c4ncccc34)cc2)c2ccc[nH]2)c1.c1c[nH]c(C(c2ccc(-c3c[nH]c4ncccc34)cc2)c2ccc[nH]2)c1.
What is the InChIKey of bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane)?
The InChIKey is AYXSSNDTCRSYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18N4.2C4H8O2/c2*1-4-17-18(14-26-22(17)25-13-1)15-7-9-16(10-8-15)21(19-5-2-11-23-19)20-6-3-12-24-20;2*1-2-6-4-3-5-1/h2*1-14,21,23-24H,(H,25,26);2*1-4H2.
What are the key properties of bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane)?
bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane) has a molecular weight of 853.04 g/mol, XLogP of 10.20, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine);bis(1,4-dioxane) is sourced from PubChem (CID 139197584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).