CID 159076097

C44H39B3BrN2 — CID 159076097

IUPAC—
SMILESBrc1ccc2c(c1)CC2.C=Cc1ccc(N(c2ccccc2)c2ccc3c(c2)CC3)cc1.C=Cc1ccc(Nc2ccccc2)cc1.[B][B][B]
InChIInChI=1S/C22H19N.C14H13N.C8H7Br.B3/c1-2-17-8-13-21(14-9-17)23(20-6-4-3-5-7-20)22-15-12-18-10-11-19(18)16-22;1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13;9-8-4-3-6-1-2-7(6)5-8;1-3-2/h2-9,12-16H,1,10-11H2;2-11,15H,1H2;3-5H,1-2H2;
InChIKeyUTAXRVZGAMVTQI-UHFFFAOYSA-N
MW708.15 g/mol
LogP11.38
Rot. Bonds7

About CID 159076097

CID 159076097 (PubChem CID 159076097) has the molecular formula C44H39B3BrN2 and a molecular weight of 708.15 g/mol.

Molecular Properties

Compound NameCID 159076097
PubChem CID159076097
Molecular FormulaC44H39B3BrN2
Molecular Weight708.15 g/mol
Exact Mass707.26
IUPAC Name—
SMILESBrc1ccc2c(c1)CC2.C=Cc1ccc(N(c2ccccc2)c2ccc3c(c2)CC3)cc1.C=Cc1ccc(Nc2ccccc2)cc1.[B][B][B]
InChIInChI=1S/C22H19N.C14H13N.C8H7Br.B3/c1-2-17-8-13-21(14-9-17)23(20-6-4-3-5-7-20)22-15-12-18-10-11-19(18)16-22;1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13;9-8-4-3-6-1-2-7(6)5-8;1-3-2/h2-9,12-16H,1,10-11H2;2-11,15H,1H2;3-5H,1-2H2;
InChIKeyUTAXRVZGAMVTQI-UHFFFAOYSA-N
XLogP11.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.15
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 159076097 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 158420964
CID 158420964
N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 121412737
1-ethenyl-4-methylbenzene;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methyl-N-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 159810849
4-ethenyl-N-phenylaniline
CID 21478062
7-N-(4-ethenylphenyl)-2-N,7-N,9-triphenylcarbazole-2,7-diamine
CID 152929920
2-bromo-9,9'-spirobi[fluorene];1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 162199805
4-[N-(5,6,7,8-tetrahydronaphthalen-2-yl)anilino]benzaldehyde
CID 19030131
4-[2-(4-ethenylphenyl)ethenyl]-N-[4-[2-(4-ethenylphenyl)ethenyl]phenyl]-N-phenylaniline
CID 142673851
N-phenyl-4-[(E)-[(E)-[4-(N-phenylanilino)phenyl]methylidenehydrazinylidene]methyl]aniline
CID 154979781
ethane;1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 91177685
1-bromo-4-[(E)-2-(4-bromophenyl)ethenyl]benzene;N-[4-[(E)-2-[4-(N-dibenzofuran-2-ylanilino)phenyl]ethenyl]phenyl]-N-phenyldibenzofuran-2-amine;N-phenyldibenzofuran-2-amine
CID 159568444
4-ethenyl-N,N-diphenylaniline;4-ethenyl-N-phenyl-N-(4-phenylphenyl)aniline
CID 162186031

Frequently Asked Questions

What is the IUPAC name of CID 159076097?
The IUPAC name of CID 159076097 (CID 159076097) is not available.
What is the SMILES notation for CID 159076097?
The canonical SMILES for CID 159076097 is Brc1ccc2c(c1)CC2.C=Cc1ccc(N(c2ccccc2)c2ccc3c(c2)CC3)cc1.C=Cc1ccc(Nc2ccccc2)cc1.[B][B][B].
What is the InChIKey of CID 159076097?
The InChIKey is UTAXRVZGAMVTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N.C14H13N.C8H7Br.B3/c1-2-17-8-13-21(14-9-17)23(20-6-4-3-5-7-20)22-15-12-18-10-11-19(18)16-22;1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13;9-8-4-3-6-1-2-7(6)5-8;1-3-2/h2-9,12-16H,1,10-11H2;2-11,15H,1H2;3-5H,1-2H2;.
What are the key properties of CID 159076097?
CID 159076097 has a molecular weight of 708.15 g/mol, XLogP of 11.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159076097 is sourced from PubChem (CID 159076097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).