CID 174017705

C40H22BN2OS — CID 174017705

IUPAC—
SMILES[B]1c2cccc3c2N(c2ccccc2S3)c2c1c(-c1cccc3c1[nH]c1cc4ccccc4cc13)cc1c2oc2ccccc21
InChIInChI=1S/C40H22BN2OS/c1-2-10-23-20-31-27(19-22(23)9-1)25-12-7-13-26(37(25)42-31)28-21-29-24-11-3-5-16-33(24)44-40(29)39-36(28)41-30-14-8-18-35-38(30)43(39)32-15-4-6-17-34(32)45-35/h1-21,42H
InChIKeyXCMZEYAGUYDYQB-UHFFFAOYSA-N
MW589.51 g/mol
LogP9.94
Rot. Bonds1

About CID 174017705

CID 174017705 (PubChem CID 174017705) has the molecular formula C40H22BN2OS and a molecular weight of 589.51 g/mol.

Molecular Properties

Compound NameCID 174017705
PubChem CID174017705
Molecular FormulaC40H22BN2OS
Molecular Weight589.51 g/mol
Exact Mass589.15
IUPAC Name—
SMILES[B]1c2cccc3c2N(c2ccccc2S3)c2c1c(-c1cccc3c1[nH]c1cc4ccccc4cc13)cc1c2oc2ccccc21
InChIInChI=1S/C40H22BN2OS/c1-2-10-23-20-31-27(19-22(23)9-1)25-12-7-13-26(37(25)42-31)28-21-29-24-11-3-5-16-33(24)44-40(29)39-36(28)41-30-14-8-18-35-38(30)43(39)32-15-4-6-17-34(32)45-35/h1-21,42H
InChIKeyXCMZEYAGUYDYQB-UHFFFAOYSA-N
XLogP9.94
TPSA32.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.51
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174152649
4-(6-phenyldibenzothiophen-4-yl)-5H-benzo[b]carbazole
CID 142572200
CID 174018253
CID 174018253
18,24-di(dibenzofuran-4-yl)-21-thia-14-azahexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(26),2,4,6,8,10,12,15(20),16,18,22,24-dodecaene
CID 134509818
14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 118443231
CID 174017629
CID 174017629
CID 174018470
CID 174018470
10-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine
CID 118528475
3-dibenzofuran-4-yl-10-[3-(3-dibenzofuran-4-yl-1,2,4-thiadiazol-5-yl)phenyl]phenothiazine
CID 146533985
CID 174018290
CID 174018290

Frequently Asked Questions

What is the IUPAC name of CID 174017705?
The IUPAC name of CID 174017705 (CID 174017705) is not available.
What is the SMILES notation for CID 174017705?
The canonical SMILES for CID 174017705 is [B]1c2cccc3c2N(c2ccccc2S3)c2c1c(-c1cccc3c1[nH]c1cc4ccccc4cc13)cc1c2oc2ccccc21.
What is the InChIKey of CID 174017705?
The InChIKey is XCMZEYAGUYDYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22BN2OS/c1-2-10-23-20-31-27(19-22(23)9-1)25-12-7-13-26(37(25)42-31)28-21-29-24-11-3-5-16-33(24)44-40(29)39-36(28)41-30-14-8-18-35-38(30)43(39)32-15-4-6-17-34(32)45-35/h1-21,42H.
What are the key properties of CID 174017705?
CID 174017705 has a molecular weight of 589.51 g/mol, XLogP of 9.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017705 is sourced from PubChem (CID 174017705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).