CID 167709256

C30H29B3BrN10O6 — CID 167709256

IUPAC—
SMILESNc1ccc(-c2nc(-c3ccc(N)cc3)nc(-c3ccc(N)cc3)n2)cc1.Nc1ccc(Br)cc1.O[B]Oc1nc(B(O)O)nc(B(O)O)n1
InChIInChI=1S/C21H18N6.C6H6BrN.C3H5B3N3O6/c22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15;7-5-1-3-6(8)4-2-5;10-4-15-3-8-1(5(11)12)7-2(9-3)6(13)14/h1-12H,22-24H2;1-4H,8H2;10-14H
InChIKeyPUPJEWDMUZAXDC-UHFFFAOYSA-N
MW737.97 g/mol
LogP-0.21
Rot. Bonds7

About CID 167709256

CID 167709256 (PubChem CID 167709256) has the molecular formula C30H29B3BrN10O6 and a molecular weight of 737.97 g/mol.

Molecular Properties

Compound NameCID 167709256
PubChem CID167709256
Molecular FormulaC30H29B3BrN10O6
Molecular Weight737.97 g/mol
Exact Mass737.17
IUPAC Name—
SMILESNc1ccc(-c2nc(-c3ccc(N)cc3)nc(-c3ccc(N)cc3)n2)cc1.Nc1ccc(Br)cc1.O[B]Oc1nc(B(O)O)nc(B(O)O)n1
InChIInChI=1S/C21H18N6.C6H6BrN.C3H5B3N3O6/c22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15;7-5-1-3-6(8)4-2-5;10-4-15-3-8-1(5(11)12)7-2(9-3)6(13)14/h1-12H,22-24H2;1-4H,8H2;10-14H
InChIKeyPUPJEWDMUZAXDC-UHFFFAOYSA-N
XLogP-0.21
TPSA291.80 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.97
LogP ≤ 5-0.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

(4-Bromophenyl)bis(4,6-diphenyl-1,3,5-triazin-2-yl)amine
CID 67294194
N-(4-bromophenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-4,6-diphenyl-1,3,5-triazin-2-amine
CID 144299728
4-bromoaniline;N-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazin-2-amine;2-chloro-4,6-diphenyl-1,3,5-triazine
CID 158016423
N-(4-bromophenyl)-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-diphenyl-1,3,5-triazin-2-amine;N-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-diphenyl-N-(4-phenylphenyl)-1,3,5-triazin-2-amine;phenylboronic acid
CID 159198552
N-(4-bromophenyl)-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-diphenyl-1,3,5-triazin-2-amine;N-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,6-diphenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-1,3,5-triazin-2-amine;[4-(N-phenylanilino)phenyl]boronic acid
CID 161299360
2-(4-Bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-(4,6-diphenyl-1,3,5-triazin-2-yl)aniline
CID 161590288

Frequently Asked Questions

What is the IUPAC name of CID 167709256?
The IUPAC name of CID 167709256 (CID 167709256) is not available.
What is the SMILES notation for CID 167709256?
The canonical SMILES for CID 167709256 is Nc1ccc(-c2nc(-c3ccc(N)cc3)nc(-c3ccc(N)cc3)n2)cc1.Nc1ccc(Br)cc1.O[B]Oc1nc(B(O)O)nc(B(O)O)n1.
What is the InChIKey of CID 167709256?
The InChIKey is PUPJEWDMUZAXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6.C6H6BrN.C3H5B3N3O6/c22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15;7-5-1-3-6(8)4-2-5;10-4-15-3-8-1(5(11)12)7-2(9-3)6(13)14/h1-12H,22-24H2;1-4H,8H2;10-14H.
What are the key properties of CID 167709256?
CID 167709256 has a molecular weight of 737.97 g/mol, XLogP of -0.21, 7 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167709256 is sourced from PubChem (CID 167709256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).