CID 164569148

C33H13B5ClN3O2 — CID 164569148

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)oc3cc(Cl)ccc34)n2)c([B])c1[B]
InChIInChI=1S/C33H13B5ClN3O2/c34-26-25(27(35)29(37)30(38)28(26)36)33-41-31(14-5-8-18-17-3-1-2-4-21(17)43-22(18)11-14)40-32(42-33)15-6-9-19-20-10-7-16(39)13-24(20)44-23(19)12-15/h1-13H
InChIKeyRRJBAVRZVWKBIW-UHFFFAOYSA-N
MW573.00 g/mol
LogP3.29
Rot. Bonds3

About CID 164569148

CID 164569148 (PubChem CID 164569148) has the molecular formula C33H13B5ClN3O2 and a molecular weight of 573.00 g/mol.

Molecular Properties

Compound NameCID 164569148
PubChem CID164569148
Molecular FormulaC33H13B5ClN3O2
Molecular Weight573.00 g/mol
Exact Mass573.12
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)oc3cc(Cl)ccc34)n2)c([B])c1[B]
InChIInChI=1S/C33H13B5ClN3O2/c34-26-25(27(35)29(37)30(38)28(26)36)33-41-31(14-5-8-18-17-3-1-2-4-21(17)43-22(18)11-14)40-32(42-33)15-6-9-19-20-10-7-16(39)13-24(20)44-23(19)12-15/h1-13H
InChIKeyRRJBAVRZVWKBIW-UHFFFAOYSA-N
XLogP3.29
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.00
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 176917239
CID 176917239
CID 178110464
CID 178110464
2-(7-chlorodibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 170668166
2-(7-chlorodibenzofuran-3-yl)-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine
CID 162471283
CID 174073326
CID 174073326
CID 174073493
CID 174073493
2-dibenzofuran-3-yl-4-phenyl-6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 138729900
2-dibenzofuran-3-yl-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138729899
2-(7-dibenzofuran-3-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147277372
2-(4-chloro-2-dibenzofuran-3-ylphenyl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 155430748
7-chloro-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 167289365
CID 174062390
CID 174062390

Frequently Asked Questions

What is the IUPAC name of CID 164569148?
The IUPAC name of CID 164569148 (CID 164569148) is not available.
What is the SMILES notation for CID 164569148?
The canonical SMILES for CID 164569148 is [B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccc4c(c3)oc3cc(Cl)ccc34)n2)c([B])c1[B].
What is the InChIKey of CID 164569148?
The InChIKey is RRJBAVRZVWKBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H13B5ClN3O2/c34-26-25(27(35)29(37)30(38)28(26)36)33-41-31(14-5-8-18-17-3-1-2-4-21(17)43-22(18)11-14)40-32(42-33)15-6-9-19-20-10-7-16(39)13-24(20)44-23(19)12-15/h1-13H.
What are the key properties of CID 164569148?
CID 164569148 has a molecular weight of 573.00 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164569148 is sourced from PubChem (CID 164569148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).