CID 174112354

C49H25B6N3O — CID 174112354

IUPAC—
SMILES[B]c1c([B])c(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ccc6ccccc6c5)cc4)c3)n2)c2c(oc3c([B])c(-c4ccccc4)c([B])c([B])c32)c1[B]
InChIInChI=1S/C49H25B6N3O/c50-39-35(29-11-3-1-4-12-29)42(53)46-37(40(39)51)36-38(41(52)43(54)44(55)45(36)59-46)49-57-47(30-13-5-2-6-14-30)56-48(58-49)34-17-9-16-32(25-34)27-18-20-28(21-19-27)33-23-22-26-10-7-8-15-31(26)24-33/h1-25H
InChIKeyXDONMBADJFRMLG-UHFFFAOYSA-N
MW736.63 g/mol
LogP5.69
Rot. Bonds6

About CID 174112354

CID 174112354 (PubChem CID 174112354) has the molecular formula C49H25B6N3O and a molecular weight of 736.63 g/mol.

Molecular Properties

Compound NameCID 174112354
PubChem CID174112354
Molecular FormulaC49H25B6N3O
Molecular Weight736.63 g/mol
Exact Mass737.26
IUPAC Name—
SMILES[B]c1c([B])c(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ccc6ccccc6c5)cc4)c3)n2)c2c(oc3c([B])c(-c4ccccc4)c([B])c([B])c32)c1[B]
InChIInChI=1S/C49H25B6N3O/c50-39-35(29-11-3-1-4-12-29)42(53)46-37(40(39)51)36-38(41(52)43(54)44(55)45(36)59-46)49-57-47(30-13-5-2-6-14-30)56-48(58-49)34-17-9-16-32(25-34)27-18-20-28(21-19-27)33-23-22-26-10-7-8-15-31(26)24-33/h1-25H
InChIKeyXDONMBADJFRMLG-UHFFFAOYSA-N
XLogP5.69
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.63
LogP ≤ 55.69
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

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CID 174073256
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CID 174073264
2-naphthalen-2-yl-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163794965
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 154626597
2,4-dinaphthalen-2-yl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 154589115
2-naphthalen-2-yl-4-phenyl-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 122606651
2-[3-[3-[3-(3-naphthalen-2-yl-5-phenylphenyl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121311605
2,4-dinaphthalen-2-yl-6-[6-[3-(3-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 164745871

Frequently Asked Questions

What is the IUPAC name of CID 174112354?
The IUPAC name of CID 174112354 (CID 174112354) is not available.
What is the SMILES notation for CID 174112354?
The canonical SMILES for CID 174112354 is [B]c1c([B])c(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ccc6ccccc6c5)cc4)c3)n2)c2c(oc3c([B])c(-c4ccccc4)c([B])c([B])c32)c1[B].
What is the InChIKey of CID 174112354?
The InChIKey is XDONMBADJFRMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25B6N3O/c50-39-35(29-11-3-1-4-12-29)42(53)46-37(40(39)51)36-38(41(52)43(54)44(55)45(36)59-46)49-57-47(30-13-5-2-6-14-30)56-48(58-49)34-17-9-16-32(25-34)27-18-20-28(21-19-27)33-23-22-26-10-7-8-15-31(26)24-33/h1-25H.
What are the key properties of CID 174112354?
CID 174112354 has a molecular weight of 736.63 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174112354 is sourced from PubChem (CID 174112354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).