CID 174072955

C45H22B7N3S — CID 174072955

IUPAC—
SMILES[B]c1c([B])c([B])c2c(sc3c([B])c(-c4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)cc5)c4)c([B])c([B])c32)c1[B]
InChIInChI=1S/C45H22B7N3S/c46-34-31(37(49)41-32(35(34)47)33-36(48)38(50)39(51)40(52)42(33)56-41)30-13-7-12-29(22-30)25-16-20-28(21-17-25)45-54-43(26-10-5-2-6-11-26)53-44(55-45)27-18-14-24(15-19-27)23-8-3-1-4-9-23/h1-22H
InChIKeyGXYQGXUUPJDNMO-UHFFFAOYSA-N
MW712.44 g/mol
LogP3.80
Rot. Bonds6

About CID 174072955

CID 174072955 (PubChem CID 174072955) has the molecular formula C45H22B7N3S and a molecular weight of 712.44 g/mol.

Molecular Properties

Compound NameCID 174072955
PubChem CID174072955
Molecular FormulaC45H22B7N3S
Molecular Weight712.44 g/mol
Exact Mass713.22
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(sc3c([B])c(-c4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)cc5)c4)c([B])c([B])c32)c1[B]
InChIInChI=1S/C45H22B7N3S/c46-34-31(37(49)41-32(35(34)47)33-36(48)38(50)39(51)40(52)42(33)56-41)30-13-7-12-29(22-30)25-16-20-28(21-17-25)45-54-43(26-10-5-2-6-11-26)53-44(55-45)27-18-14-24(15-19-27)23-8-3-1-4-9-23/h1-22H
InChIKeyGXYQGXUUPJDNMO-UHFFFAOYSA-N
XLogP3.80
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.44
LogP ≤ 53.80
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 174073285
CID 174073285
CID 174072903
CID 174072903
CID 174105261
CID 174105261
CID 174072821
CID 174072821
CID 174097443
CID 174097443
2,4-bis[4-(3-phenylphenyl)phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 166571194
CID 174112667
CID 174112667
CID 174072998
CID 174072998
CID 174103613
CID 174103613
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

Frequently Asked Questions

What is the IUPAC name of CID 174072955?
The IUPAC name of CID 174072955 (CID 174072955) is not available.
What is the SMILES notation for CID 174072955?
The canonical SMILES for CID 174072955 is [B]c1c([B])c([B])c2c(sc3c([B])c(-c4cccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)cc5)c4)c([B])c([B])c32)c1[B].
What is the InChIKey of CID 174072955?
The InChIKey is GXYQGXUUPJDNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H22B7N3S/c46-34-31(37(49)41-32(35(34)47)33-36(48)38(50)39(51)40(52)42(33)56-41)30-13-7-12-29(22-30)25-16-20-28(21-17-25)45-54-43(26-10-5-2-6-11-26)53-44(55-45)27-18-14-24(15-19-27)23-8-3-1-4-9-23/h1-22H.
What are the key properties of CID 174072955?
CID 174072955 has a molecular weight of 712.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072955 is sourced from PubChem (CID 174072955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).