CID 159449158

C33H22BN3S — CID 159449158

IUPAC—
SMILES[B]C(=C)c1sc2c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc2c1C=C
InChIInChI=1S/C33H22BN3S/c1-3-26-28-19-11-18-27(30(28)38-29(26)21(2)34)24-16-10-17-25(20-24)33-36-31(22-12-6-4-7-13-22)35-32(37-33)23-14-8-5-9-15-23/h3-20H,1-2H2
InChIKeyKJCQKTVIECNDDF-UHFFFAOYSA-N
MW503.44 g/mol
LogP8.54
Rot. Bonds6

About CID 159449158

CID 159449158 (PubChem CID 159449158) has the molecular formula C33H22BN3S and a molecular weight of 503.44 g/mol.

Molecular Properties

Compound NameCID 159449158
PubChem CID159449158
Molecular FormulaC33H22BN3S
Molecular Weight503.44 g/mol
Exact Mass503.16
IUPAC Name—
SMILES[B]C(=C)c1sc2c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc2c1C=C
InChIInChI=1S/C33H22BN3S/c1-3-26-28-19-11-18-27(30(28)38-29(26)21(2)34)24-16-10-17-25(20-24)33-36-31(22-12-6-4-7-13-22)35-32(37-33)23-14-8-5-9-15-23/h3-20H,1-2H2
InChIKeyKJCQKTVIECNDDF-UHFFFAOYSA-N
XLogP8.54
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 159449158 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

2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146541621
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
2,4-diphenyl-6-[3-phenyl-5-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650920
2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164838378
2-(2-fluorophenyl)-4-phenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 177130492
2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164884877
2-[3-(2,6-diphenyldibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 156574562
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
2-[3-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377191

Frequently Asked Questions

What is the IUPAC name of CID 159449158?
The IUPAC name of CID 159449158 (CID 159449158) is not available.
What is the SMILES notation for CID 159449158?
The canonical SMILES for CID 159449158 is [B]C(=C)c1sc2c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cccc2c1C=C.
What is the InChIKey of CID 159449158?
The InChIKey is KJCQKTVIECNDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22BN3S/c1-3-26-28-19-11-18-27(30(28)38-29(26)21(2)34)24-16-10-17-25(20-24)33-36-31(22-12-6-4-7-13-22)35-32(37-33)23-14-8-5-9-15-23/h3-20H,1-2H2.
What are the key properties of CID 159449158?
CID 159449158 has a molecular weight of 503.44 g/mol, XLogP of 8.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159449158 is sourced from PubChem (CID 159449158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).