CID 159830028

C64H43BF2N2 — CID 159830028

IUPAC—
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43.[2H][B]
InChIInChI=1S/C64H42F2N2.BH/c65-57-41-49(43-19-7-1-8-20-43)39-55(45-23-11-3-12-24-45)63(57)67(51-27-15-5-16-28-51)59-37-33-47-32-36-54-60(38-34-48-31-35-53(59)61(47)62(48)54)68(52-29-17-6-18-30-52)64-56(46-25-13-4-14-26-46)40-50(42-58(64)66)44-21-9-2-10-22-44;/h1-42H;1H/i;1D
InChIKeyUCCLOONOKJOXOD-DIYDOPDJSA-N
MW889.88 g/mol
LogP17.82
Rot. Bonds10

About CID 159830028

CID 159830028 (PubChem CID 159830028) has the molecular formula C64H43BF2N2 and a molecular weight of 889.88 g/mol.

Molecular Properties

Compound NameCID 159830028
PubChem CID159830028
Molecular FormulaC64H43BF2N2
Molecular Weight889.88 g/mol
Exact Mass889.36
IUPAC Name—
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43.[2H][B]
InChIInChI=1S/C64H42F2N2.BH/c65-57-41-49(43-19-7-1-8-20-43)39-55(45-23-11-3-12-24-45)63(57)67(51-27-15-5-16-28-51)59-37-33-47-32-36-54-60(38-34-48-31-35-53(59)61(47)62(48)54)68(52-29-17-6-18-30-52)64-56(46-25-13-4-14-26-46)40-50(42-58(64)66)44-21-9-2-10-22-44;/h1-42H;1H/i;1D
InChIKeyUCCLOONOKJOXOD-DIYDOPDJSA-N
XLogP17.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.88
LogP ≤ 517.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine
CID 90264158
8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine
CID 118581645
1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
CID 58099460
1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357618
1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 88598762
1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
CID 59357994
1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099255
1-N,6-N-bis(2-tert-butylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(3-tert-butylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
CID 158390523
6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline
CID 160770294
4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile
CID 88985251
1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 87442690
1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357746

Frequently Asked Questions

What is the IUPAC name of CID 159830028?
The IUPAC name of CID 159830028 (CID 159830028) is not available.
What is the SMILES notation for CID 159830028?
The canonical SMILES for CID 159830028 is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43.[2H][B].
What is the InChIKey of CID 159830028?
The InChIKey is UCCLOONOKJOXOD-DIYDOPDJSA-N. The full InChI is InChI=1S/C64H42F2N2.BH/c65-57-41-49(43-19-7-1-8-20-43)39-55(45-23-11-3-12-24-45)63(57)67(51-27-15-5-16-28-51)59-37-33-47-32-36-54-60(38-34-48-31-35-53(59)61(47)62(48)54)68(52-29-17-6-18-30-52)64-56(46-25-13-4-14-26-46)40-50(42-58(64)66)44-21-9-2-10-22-44;/h1-42H;1H/i;1D.
What are the key properties of CID 159830028?
CID 159830028 has a molecular weight of 889.88 g/mol, XLogP of 17.82, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159830028 is sourced from PubChem (CID 159830028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).