CID 174018159

C40H22BN2O2 — CID 174018159

IUPAC—
SMILES[B]1c2cccc3c2N(c2ccccc2O3)c2c1c(-c1cccc3c1[nH]c1c4ccccc4ccc31)cc1oc3ccccc3c21
InChIInChI=1S/C40H22BN2O2/c1-2-10-23-22(9-1)19-20-26-24-12-7-13-25(38(24)42-37(23)26)28-21-34-35(27-11-3-5-16-31(27)44-34)40-36(28)41-29-14-8-18-33-39(29)43(40)30-15-4-6-17-32(30)45-33/h1-21,42H
InChIKeyIJDIWWPMYWACEA-UHFFFAOYSA-N
MW573.44 g/mol
LogP9.58
Rot. Bonds1

About CID 174018159

CID 174018159 (PubChem CID 174018159) has the molecular formula C40H22BN2O2 and a molecular weight of 573.44 g/mol.

Molecular Properties

Compound NameCID 174018159
PubChem CID174018159
Molecular FormulaC40H22BN2O2
Molecular Weight573.44 g/mol
Exact Mass573.18
IUPAC Name—
SMILES[B]1c2cccc3c2N(c2ccccc2O3)c2c1c(-c1cccc3c1[nH]c1c4ccccc4ccc31)cc1oc3ccccc3c21
InChIInChI=1S/C40H22BN2O2/c1-2-10-23-22(9-1)19-20-26-24-12-7-13-25(38(24)42-37(23)26)28-21-34-35(27-11-3-5-16-31(27)44-34)40-36(28)41-29-14-8-18-33-39(29)43(40)30-15-4-6-17-32(30)45-33/h1-21,42H
InChIKeyIJDIWWPMYWACEA-UHFFFAOYSA-N
XLogP9.58
TPSA41.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.44
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 174018159 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

10-(3-dibenzofuran-1-ylphenyl)-11H-benzo[a]carbazole
CID 142569588
CID 174153621
CID 174153621
CID 174017705
CID 174017705
10-[3-(3-dibenzofuran-1-ylphenyl)phenyl]-11H-benzo[a]carbazole
CID 142569615
CID 174017629
CID 174017629
10-[3-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]phenoxazine
CID 165060457
2-(7H-benzo[g]carbazol-8-yl)-10-cyclohexa-1,5-dien-1-ylphenoxazine
CID 142324160
CID 174017489
CID 174017489
CID 174016373
CID 174016373
3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 131979422
CID 174017549
CID 174017549
CID 174017618
CID 174017618

Frequently Asked Questions

What is the IUPAC name of CID 174018159?
The IUPAC name of CID 174018159 (CID 174018159) is not available.
What is the SMILES notation for CID 174018159?
The canonical SMILES for CID 174018159 is [B]1c2cccc3c2N(c2ccccc2O3)c2c1c(-c1cccc3c1[nH]c1c4ccccc4ccc31)cc1oc3ccccc3c21.
What is the InChIKey of CID 174018159?
The InChIKey is IJDIWWPMYWACEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22BN2O2/c1-2-10-23-22(9-1)19-20-26-24-12-7-13-25(38(24)42-37(23)26)28-21-34-35(27-11-3-5-16-31(27)44-34)40-36(28)41-29-14-8-18-33-39(29)43(40)30-15-4-6-17-32(30)45-33/h1-21,42H.
What are the key properties of CID 174018159?
CID 174018159 has a molecular weight of 573.44 g/mol, XLogP of 9.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018159 is sourced from PubChem (CID 174018159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).