CID 174044473

C57H37BN4O12 — CID 174044473

IUPAC—
SMILES[B]C(O)(c1cc(-c2ccccc2-c2ccc(-c3cccc4c3oc3nc(C)ccc34)nc2)cc(C(O)(O)C(O)(O)c2cnc3c(c2)c(=O)oc2ccccc23)c1)C(O)(O)c1cnc2c(c1)c(=O)oc1ccccc12
InChIInChI=1S/C57H37BN4O12/c1-29-17-19-39-38-13-8-14-40(50(38)74-51(39)62-29)45-20-18-30(26-59-45)36-9-2-3-10-37(36)31-21-32(54(58,65)55(66,67)34-24-43-48(60-27-34)41-11-4-6-15-46(41)72-52(43)63)23-33(22-31)56(68,69)57(70,71)35-25-44-49(61-28-35)42-12-5-7-16-47(42)73-53(44)64/h2-28,65-71H,1H3
InChIKeyARJSGQXKYIWONP-UHFFFAOYSA-N
MW980.75 g/mol
LogP7.12
Rot. Bonds9

About CID 174044473

CID 174044473 (PubChem CID 174044473) has the molecular formula C57H37BN4O12 and a molecular weight of 980.75 g/mol.

Molecular Properties

Compound NameCID 174044473
PubChem CID174044473
Molecular FormulaC57H37BN4O12
Molecular Weight980.75 g/mol
Exact Mass980.25
IUPAC Name—
SMILES[B]C(O)(c1cc(-c2ccccc2-c2ccc(-c3cccc4c3oc3nc(C)ccc34)nc2)cc(C(O)(O)C(O)(O)c2cnc3c(c2)c(=O)oc2ccccc23)c1)C(O)(O)c1cnc2c(c1)c(=O)oc1ccccc12
InChIInChI=1S/C57H37BN4O12/c1-29-17-19-39-38-13-8-14-40(50(38)74-51(39)62-29)45-20-18-30(26-59-45)36-9-2-3-10-37(36)31-21-32(54(58,65)55(66,67)34-24-43-48(60-27-34)41-11-4-6-15-46(41)72-52(43)63)23-33(22-31)56(68,69)57(70,71)35-25-44-49(61-28-35)42-12-5-7-16-47(42)73-53(44)64/h2-28,65-71H,1H3
InChIKeyARJSGQXKYIWONP-UHFFFAOYSA-N
XLogP7.12
TPSA266.73 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500980.75
LogP ≤ 57.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 174044473 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

CID 142296819
CID 142296819
3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenol
CID 154588908
iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one
CID 165149609
8-[2-(4-tert-butylphenyl)thieno[3,2-c]pyridin-6-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 155626002
3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile
CID 165148306
2-methyl-8-(2-phenylfuro[3,2-b]pyridin-5-yl)-[1]benzofuro[2,3-b]pyridine
CID 155629013
2-methyl-8-(3-methylthieno[3,2-c]pyridin-6-yl)-[1]benzofuro[2,3-b]pyridine
CID 168828065
CID 174116029
CID 174116029
2-methyl-8-[5-methyl-4-(3-methylbutan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 166498835
2-methyl-8-[5-methyl-4-(2-methyl-4-phenylnaphthalen-1-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176779482
5-tert-butyl-2-dibenzofuran-4-ylpyridine
CID 176637514
8-[2-(3,5-ditert-butylphenyl)thieno[3,2-b]pyridin-5-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 155629206

Frequently Asked Questions

What is the IUPAC name of CID 174044473?
The IUPAC name of CID 174044473 (CID 174044473) is not available.
What is the SMILES notation for CID 174044473?
The canonical SMILES for CID 174044473 is [B]C(O)(c1cc(-c2ccccc2-c2ccc(-c3cccc4c3oc3nc(C)ccc34)nc2)cc(C(O)(O)C(O)(O)c2cnc3c(c2)c(=O)oc2ccccc23)c1)C(O)(O)c1cnc2c(c1)c(=O)oc1ccccc12.
What is the InChIKey of CID 174044473?
The InChIKey is ARJSGQXKYIWONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37BN4O12/c1-29-17-19-39-38-13-8-14-40(50(38)74-51(39)62-29)45-20-18-30(26-59-45)36-9-2-3-10-37(36)31-21-32(54(58,65)55(66,67)34-24-43-48(60-27-34)41-11-4-6-15-46(41)72-52(43)63)23-33(22-31)56(68,69)57(70,71)35-25-44-49(61-28-35)42-12-5-7-16-47(42)73-53(44)64/h2-28,65-71H,1H3.
What are the key properties of CID 174044473?
CID 174044473 has a molecular weight of 980.75 g/mol, XLogP of 7.12, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174044473 is sourced from PubChem (CID 174044473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).