CID 174147504

C64H49BN3 — CID 174147504

IUPAC—
SMILESCc1ccccc1-c1cc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2Nc2ccccc2)c2c(c1)N1c3ccccc3C(C)(C)c3cccc(c31)[B]2
InChIInChI=1S/C64H49BN3/c1-43-20-13-14-31-53(43)48-40-55(62-61(41-48)68-60-35-16-15-32-56(60)64(2,3)57-33-19-34-58(65-62)63(57)68)54-37-36-52(42-59(54)66-49-27-11-6-12-28-49)67(50-29-17-25-46(38-50)44-21-7-4-8-22-44)51-30-18-26-47(39-51)45-23-9-5-10-24-45/h4-42,66H,1-3H3
InChIKeyAPOGOZIEAJEEBA-UHFFFAOYSA-N
MW870.93 g/mol
LogP15.95
Rot. Bonds9

About CID 174147504

CID 174147504 (PubChem CID 174147504) has the molecular formula C64H49BN3 and a molecular weight of 870.93 g/mol.

Molecular Properties

Compound NameCID 174147504
PubChem CID174147504
Molecular FormulaC64H49BN3
Molecular Weight870.93 g/mol
Exact Mass870.40
IUPAC Name—
SMILESCc1ccccc1-c1cc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2Nc2ccccc2)c2c(c1)N1c3ccccc3C(C)(C)c3cccc(c31)[B]2
InChIInChI=1S/C64H49BN3/c1-43-20-13-14-31-53(43)48-40-55(62-61(41-48)68-60-35-16-15-32-56(60)64(2,3)57-33-19-34-58(65-62)63(57)68)54-37-36-52(42-59(54)66-49-27-11-6-12-28-49)67(50-29-17-25-46(38-50)44-21-7-4-8-22-44)51-30-18-26-47(39-51)45-23-9-5-10-24-45/h4-42,66H,1-3H3
InChIKeyAPOGOZIEAJEEBA-UHFFFAOYSA-N
XLogP15.95
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.93
LogP ≤ 515.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174016747
CID 174016747
CID 174015503
CID 174015503
CID 174017495
CID 174017495
CID 174133007
CID 174133007
CID 174017976
CID 174017976
CID 174017585
CID 174017585
CID 174014459
CID 174014459
CID 174016956
CID 174016956
CID 174113523
CID 174113523
CID 174127386
CID 174127386
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]fluoren-2-amine
CID 58489858
CID 174017549
CID 174017549

Frequently Asked Questions

What is the IUPAC name of CID 174147504?
The IUPAC name of CID 174147504 (CID 174147504) is not available.
What is the SMILES notation for CID 174147504?
The canonical SMILES for CID 174147504 is Cc1ccccc1-c1cc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2Nc2ccccc2)c2c(c1)N1c3ccccc3C(C)(C)c3cccc(c31)[B]2.
What is the InChIKey of CID 174147504?
The InChIKey is APOGOZIEAJEEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H49BN3/c1-43-20-13-14-31-53(43)48-40-55(62-61(41-48)68-60-35-16-15-32-56(60)64(2,3)57-33-19-34-58(65-62)63(57)68)54-37-36-52(42-59(54)66-49-27-11-6-12-28-49)67(50-29-17-25-46(38-50)44-21-7-4-8-22-44)51-30-18-26-47(39-51)45-23-9-5-10-24-45/h4-42,66H,1-3H3.
What are the key properties of CID 174147504?
CID 174147504 has a molecular weight of 870.93 g/mol, XLogP of 15.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174147504 is sourced from PubChem (CID 174147504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).