CID 175634798

C29H25BNO3S — CID 175634798

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2sc3ccc(-c4nc5ccc6ccccc6c5o4)cc3c12
InChIInChI=1S/C29H25BNO3S/c1-28(2,32)29(3,4)34-30-21-10-7-11-24-25(21)20-16-18(13-15-23(20)35-24)27-31-22-14-12-17-8-5-6-9-19(17)26(22)33-27/h5-16,32H,1-4H3
InChIKeyWUIJCYYASBHDBP-UHFFFAOYSA-N
MW478.40 g/mol
LogP6.83
Rot. Bonds5

About CID 175634798

CID 175634798 (PubChem CID 175634798) has the molecular formula C29H25BNO3S and a molecular weight of 478.40 g/mol.

Molecular Properties

Compound NameCID 175634798
PubChem CID175634798
Molecular FormulaC29H25BNO3S
Molecular Weight478.40 g/mol
Exact Mass478.16
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1cccc2sc3ccc(-c4nc5ccc6ccccc6c5o4)cc3c12
InChIInChI=1S/C29H25BNO3S/c1-28(2,32)29(3,4)34-30-21-10-7-11-24-25(21)20-16-18(13-15-23(20)35-24)27-31-22-14-12-17-8-5-6-9-19(17)26(22)33-27/h5-16,32H,1-4H3
InChIKeyWUIJCYYASBHDBP-UHFFFAOYSA-N
XLogP6.83
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 175634798 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 174013847
CID 174013847
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N,2-diphenylbenzo[g][1,3]benzoxazol-8-amine
CID 172508771
9-(4-dibenzothiophen-2-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-2-phenylbenzo[g][1,3]benzoxazole
CID 176764314
N-(3-phenylphenyl)-N-[3-[2-(4-phenylphenyl)benzo[g][1,3]benzoxazol-8-yl]phenyl]dibenzothiophen-1-amine
CID 171410312
18-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086253
18-[4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177085870
N-(4-dibenzothiophen-1-ylphenyl)-N,2-diphenylbenzo[g][1,3]benzoxazol-7-amine
CID 171410430
9-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-2-(3-phenylphenyl)benzo[g][1,3]benzoxazole
CID 176764469
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 162702037
9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylbenzo[g][1,3]benzoxazole
CID 176764410
9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411327
2-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 167453652

Frequently Asked Questions

What is the IUPAC name of CID 175634798?
The IUPAC name of CID 175634798 (CID 175634798) is not available.
What is the SMILES notation for CID 175634798?
The canonical SMILES for CID 175634798 is CC(C)(O)C(C)(C)O[B]c1cccc2sc3ccc(-c4nc5ccc6ccccc6c5o4)cc3c12.
What is the InChIKey of CID 175634798?
The InChIKey is WUIJCYYASBHDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BNO3S/c1-28(2,32)29(3,4)34-30-21-10-7-11-24-25(21)20-16-18(13-15-23(20)35-24)27-31-22-14-12-17-8-5-6-9-19(17)26(22)33-27/h5-16,32H,1-4H3.
What are the key properties of CID 175634798?
CID 175634798 has a molecular weight of 478.40 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175634798 is sourced from PubChem (CID 175634798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).