CID 174073285

C39H18B7N3S — CID 174073285

IUPAC—
SMILES[B]c1c([B])c([B])c2c(sc3c([B])c([B])c([B])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)c32)c1[B]
InChIInChI=1S/C39H18B7N3S/c40-28-26-25-27(29(41)31(43)33(45)35(25)50-36(26)34(46)32(44)30(28)42)39-48-37(22-16-14-21(15-17-22)19-8-3-1-4-9-19)47-38(49-39)24-13-7-12-23(18-24)20-10-5-2-6-11-20/h1-18H
InChIKeyRZQMCKZBUNZTSJ-UHFFFAOYSA-N
MW636.35 g/mol
LogP2.13
Rot. Bonds5

About CID 174073285

CID 174073285 (PubChem CID 174073285) has the molecular formula C39H18B7N3S and a molecular weight of 636.35 g/mol.

Molecular Properties

Compound NameCID 174073285
PubChem CID174073285
Molecular FormulaC39H18B7N3S
Molecular Weight636.35 g/mol
Exact Mass637.19
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(sc3c([B])c([B])c([B])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)c32)c1[B]
InChIInChI=1S/C39H18B7N3S/c40-28-26-25-27(29(41)31(43)33(45)35(25)50-36(26)34(46)32(44)30(28)42)39-48-37(22-16-14-21(15-17-22)19-8-3-1-4-9-19)47-38(49-39)24-13-7-12-23(18-24)20-10-5-2-6-11-20/h1-18H
InChIKeyRZQMCKZBUNZTSJ-UHFFFAOYSA-N
XLogP2.13
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.35
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174105261
CID 174105261
CID 174072955
CID 174072955
CID 174072903
CID 174072903
CID 174072821
CID 174072821
CID 174112667
CID 174112667
2-[3-[3-[3-[3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[3-[3-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[3-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 163754127
2,4-diphenyl-6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 122675664
2,4-diphenyl-6-[3-[3-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167415087
2,4-bis(4-phenylphenyl)-6-[3-[3-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-bis(4-phenylphenyl)-6-[3-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 158245493
2,4-bis(3-phenylphenyl)-6-[3-[3-[3-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-bis(3-phenylphenyl)-6-[3-[3-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-bis(3-phenylphenyl)-6-[3-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine
CID 158915777
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052596
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052337

Frequently Asked Questions

What is the IUPAC name of CID 174073285?
The IUPAC name of CID 174073285 (CID 174073285) is not available.
What is the SMILES notation for CID 174073285?
The canonical SMILES for CID 174073285 is [B]c1c([B])c([B])c2c(sc3c([B])c([B])c([B])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)c32)c1[B].
What is the InChIKey of CID 174073285?
The InChIKey is RZQMCKZBUNZTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18B7N3S/c40-28-26-25-27(29(41)31(43)33(45)35(25)50-36(26)34(46)32(44)30(28)42)39-48-37(22-16-14-21(15-17-22)19-8-3-1-4-9-19)47-38(49-39)24-13-7-12-23(18-24)20-10-5-2-6-11-20/h1-18H.
What are the key properties of CID 174073285?
CID 174073285 has a molecular weight of 636.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174073285 is sourced from PubChem (CID 174073285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).