CID 148951295

C52H54BN4O2 — CID 148951295

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2ccc(-c3ncccc3-c3cc([B]OC(C)(C)C(C)(C)O)cc(-c4cccnc4-c4ccc(-c5cc(C(C)(C)C)ccn5)cc4)c3)cc2)c1
InChIInChI=1S/C52H54BN4O2/c1-49(2,3)40-23-27-54-45(32-40)34-15-19-36(20-16-34)47-43(13-11-25-56-47)38-29-39(31-42(30-38)53-59-52(9,10)51(7,8)58)44-14-12-26-57-48(44)37-21-17-35(18-22-37)46-33-41(24-28-55-46)50(4,5)6/h11-33,58H,1-10H3
InChIKeyFXPJXRZOBDGXKZ-UHFFFAOYSA-N
MW777.84 g/mol
LogP11.67
Rot. Bonds10

About CID 148951295

CID 148951295 (PubChem CID 148951295) has the molecular formula C52H54BN4O2 and a molecular weight of 777.84 g/mol.

Molecular Properties

Compound NameCID 148951295
PubChem CID148951295
Molecular FormulaC52H54BN4O2
Molecular Weight777.84 g/mol
Exact Mass777.43
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2ccc(-c3ncccc3-c3cc([B]OC(C)(C)C(C)(C)O)cc(-c4cccnc4-c4ccc(-c5cc(C(C)(C)C)ccn5)cc4)c3)cc2)c1
InChIInChI=1S/C52H54BN4O2/c1-49(2,3)40-23-27-54-45(32-40)34-15-19-36(20-16-34)47-43(13-11-25-56-47)38-29-39(31-42(30-38)53-59-52(9,10)51(7,8)58)44-14-12-26-57-48(44)37-21-17-35(18-22-37)46-33-41(24-28-55-46)50(4,5)6/h11-33,58H,1-10H3
InChIKeyFXPJXRZOBDGXKZ-UHFFFAOYSA-N
XLogP11.67
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.84
LogP ≤ 511.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 145340823
CID 145340823
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CID 174026267
4-tert-butyl-2-[4-(trideuteriomethyl)phenyl]pyridine
CID 164797295
2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(2,6-dimethylphenyl)phenyl]phenyl]phenyl]phenyl]-3-(2,6-dimethylphenyl)phenyl]-4-tert-butylpyridine
CID 140838950
1-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-methylphenyl]-8-tert-butylnaphtho[2,1-f]isoquinoline
CID 134191404
5-(3-tert-butylphenyl)-8-[3-(4-tert-butyl-2-pyridinyl)phenyl]quinoline
CID 171751639
2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylphenyl]phenyl]-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 134226053
4-tert-butyl-2-(4-propan-2-ylphenyl)pyridine
CID 178179780
CID 142296860
CID 142296860
4-tert-butyl-2-[3-(4-tert-butyl-2-pyridinyl)phenyl]-6-phenylpyridine
CID 170196288
4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene
CID 168766397
2-[4-[3-[(3E,5E)-5,7-bis[2-(4-pyridin-2-ylphenyl)phenyl]hepta-1,3,5-trien-3-yl]-2-pyridinyl]phenyl]-4-tert-butylpyridine
CID 139352247

Frequently Asked Questions

What is the IUPAC name of CID 148951295?
The IUPAC name of CID 148951295 (CID 148951295) is not available.
What is the SMILES notation for CID 148951295?
The canonical SMILES for CID 148951295 is CC(C)(C)c1ccnc(-c2ccc(-c3ncccc3-c3cc([B]OC(C)(C)C(C)(C)O)cc(-c4cccnc4-c4ccc(-c5cc(C(C)(C)C)ccn5)cc4)c3)cc2)c1.
What is the InChIKey of CID 148951295?
The InChIKey is FXPJXRZOBDGXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54BN4O2/c1-49(2,3)40-23-27-54-45(32-40)34-15-19-36(20-16-34)47-43(13-11-25-56-47)38-29-39(31-42(30-38)53-59-52(9,10)51(7,8)58)44-14-12-26-57-48(44)37-21-17-35(18-22-37)46-33-41(24-28-55-46)50(4,5)6/h11-33,58H,1-10H3.
What are the key properties of CID 148951295?
CID 148951295 has a molecular weight of 777.84 g/mol, XLogP of 11.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148951295 is sourced from PubChem (CID 148951295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).