CID 176917239

C39H11B14N3O — CID 176917239

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)oc3ccc(-c5ccccc5)cc34)nc(-c3c([B])c([B])c(-c4c([B])c([B])c([B])c([B])c4[B])c([B])c3[B])n2)c([B])c1[B]
InChIInChI=1S/C39H11B14N3O/c40-23-19(20-25(42)31(48)35(52)32(49)26(20)43)24(41)28(45)21(27(23)44)38-54-37(55-39(56-38)22-29(46)33(50)36(53)34(51)30(22)47)14-6-8-15-16-10-13(12-4-2-1-3-5-12)7-9-17(16)57-18(15)11-14/h1-11H
InChIKeySYEYEEVPJHVMOH-UHFFFAOYSA-N
MW688.91 g/mol
LogP-6.78
Rot. Bonds5

About CID 176917239

CID 176917239 (PubChem CID 176917239) has the molecular formula C39H11B14N3O and a molecular weight of 688.91 g/mol.

Molecular Properties

Compound NameCID 176917239
PubChem CID176917239
Molecular FormulaC39H11B14N3O
Molecular Weight688.91 g/mol
Exact Mass691.22
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)oc3ccc(-c5ccccc5)cc34)nc(-c3c([B])c([B])c(-c4c([B])c([B])c([B])c([B])c4[B])c([B])c3[B])n2)c([B])c1[B]
InChIInChI=1S/C39H11B14N3O/c40-23-19(20-25(42)31(48)35(52)32(49)26(20)43)24(41)28(45)21(27(23)44)38-54-37(55-39(56-38)22-29(46)33(50)36(53)34(51)30(22)47)14-6-8-15-16-10-13(12-4-2-1-3-5-12)7-9-17(16)57-18(15)11-14/h1-11H
InChIKeySYEYEEVPJHVMOH-UHFFFAOYSA-N
XLogP-6.78
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.91
LogP ≤ 5-6.78
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 174073493
CID 174073493
CID 174103613
CID 174103613
2-phenyl-4-[8-(4-phenylphenyl)dibenzofuran-3-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 176616854
2,4-diphenyl-6-[7-(8-phenyldibenzofuran-3-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 166009504
2-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155050267
2-phenyl-4-(4-phenylphenyl)-6-[7-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 155773120
2-phenyl-4-(7-phenyldibenzofuran-2-yl)-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 139549251
2-[7-[4-(3,5-diphenylphenyl)phenyl]dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170364883
2-phenyl-4-[8-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 171597223
2-dibenzofuran-3-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166953269
2-phenyl-4-(8-phenyldibenzofuran-3-yl)-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155773119
2-phenyl-4-(4-phenylphenyl)-6-[3-[7-(3-phenylphenyl)dibenzofuran-2-yl]phenyl]-1,3,5-triazine
CID 155773210

Frequently Asked Questions

What is the IUPAC name of CID 176917239?
The IUPAC name of CID 176917239 (CID 176917239) is not available.
What is the SMILES notation for CID 176917239?
The canonical SMILES for CID 176917239 is [B]c1c([B])c([B])c(-c2nc(-c3ccc4c(c3)oc3ccc(-c5ccccc5)cc34)nc(-c3c([B])c([B])c(-c4c([B])c([B])c([B])c([B])c4[B])c([B])c3[B])n2)c([B])c1[B].
What is the InChIKey of CID 176917239?
The InChIKey is SYEYEEVPJHVMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H11B14N3O/c40-23-19(20-25(42)31(48)35(52)32(49)26(20)43)24(41)28(45)21(27(23)44)38-54-37(55-39(56-38)22-29(46)33(50)36(53)34(51)30(22)47)14-6-8-15-16-10-13(12-4-2-1-3-5-12)7-9-17(16)57-18(15)11-14/h1-11H.
What are the key properties of CID 176917239?
CID 176917239 has a molecular weight of 688.91 g/mol, XLogP of -6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176917239 is sourced from PubChem (CID 176917239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).