CID 142296819

C58H46BN4O4 — CID 142296819

IUPAC—
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc([B]OC(C)(C)C(C)(C)O)cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6nc(C)ccc67)nc5)c4)cn3)cccc12
InChIInChI=1S/C58H46BN4O4/c1-34-21-25-47-45-17-11-19-49(53(45)65-55(47)62-34)51-27-23-36(32-60-51)41-13-7-9-15-43(41)38-29-39(31-40(30-38)59-67-58(5,6)57(3,4)64)44-16-10-8-14-42(44)37-24-28-52(61-33-37)50-20-12-18-46-48-26-22-35(2)63-56(48)66-54(46)50/h7-33,64H,1-6H3
InChIKeyKKIBESKSKCCSAY-UHFFFAOYSA-N
MW873.84 g/mol
LogP13.49
Rot. Bonds10

About CID 142296819

CID 142296819 (PubChem CID 142296819) has the molecular formula C58H46BN4O4 and a molecular weight of 873.84 g/mol.

Molecular Properties

Compound NameCID 142296819
PubChem CID142296819
Molecular FormulaC58H46BN4O4
Molecular Weight873.84 g/mol
Exact Mass873.36
IUPAC Name—
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc([B]OC(C)(C)C(C)(C)O)cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6nc(C)ccc67)nc5)c4)cn3)cccc12
InChIInChI=1S/C58H46BN4O4/c1-34-21-25-47-45-17-11-19-49(53(45)65-55(47)62-34)51-27-23-36(32-60-51)41-13-7-9-15-43(41)38-29-39(31-40(30-38)59-67-58(5,6)57(3,4)64)44-16-10-8-14-42(44)37-24-28-52(61-33-37)50-20-12-18-46-48-26-22-35(2)63-56(48)66-54(46)50/h7-33,64H,1-6H3
InChIKeyKKIBESKSKCCSAY-UHFFFAOYSA-N
XLogP13.49
TPSA107.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.84
LogP ≤ 513.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
[4-(2-deuteriopropan-2-yl)-6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]-trimethylgermane
CID 170531828
CID 174044473
CID 174044473
5-[2-[3-[2-[6-[5-[2-[3,5-bis[2-[8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-5-[2-[8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]phenyl]phenyl]-8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 153448932
8-[2-(4-tert-butylphenyl)thieno[3,2-c]pyridin-6-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 155626002
2-methyl-8-(3-pyridin-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 140760585
(Z)-5-hydroxy-1-[2-[3-[2-[6-[2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-8-yl]-3-pyridinyl]phenyl]-5-[2-[6-[7-(trideuteriomethyl)dibenzofuran-4-yl]-3-pyridinyl]phenyl]phenyl]phenyl]hex-4-en-3-one
CID 154588796
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
2-methyl-8-[4-(4-phenylnaphthalen-1-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176778940
2-methyl-8-[4-methyl-6-[2-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 140742099
2-methyl-8-(3-methylthieno[3,2-c]pyridin-6-yl)-[1]benzofuro[2,3-b]pyridine
CID 168828065

Frequently Asked Questions

What is the IUPAC name of CID 142296819?
The IUPAC name of CID 142296819 (CID 142296819) is not available.
What is the SMILES notation for CID 142296819?
The canonical SMILES for CID 142296819 is Cc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc([B]OC(C)(C)C(C)(C)O)cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6nc(C)ccc67)nc5)c4)cn3)cccc12.
What is the InChIKey of CID 142296819?
The InChIKey is KKIBESKSKCCSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46BN4O4/c1-34-21-25-47-45-17-11-19-49(53(45)65-55(47)62-34)51-27-23-36(32-60-51)41-13-7-9-15-43(41)38-29-39(31-40(30-38)59-67-58(5,6)57(3,4)64)44-16-10-8-14-42(44)37-24-28-52(61-33-37)50-20-12-18-46-48-26-22-35(2)63-56(48)66-54(46)50/h7-33,64H,1-6H3.
What are the key properties of CID 142296819?
CID 142296819 has a molecular weight of 873.84 g/mol, XLogP of 13.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142296819 is sourced from PubChem (CID 142296819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).