CID 174112667

C49H22B7N3OS — CID 174112667

IUPAC—
SMILES[B]c1c([B])c([B])c2c(sc3c([B])c([B])c([B])c(-c4nc(-c5cccc(-c6ccc(-c7ccc8ccccc8c7)cc6)c5)nc(-c5cccc6oc7ccccc7c56)n4)c32)c1[B]
InChIInChI=1S/C49H22B7N3OS/c50-38-36-35-37(39(51)41(53)43(55)45(35)61-46(36)44(56)42(54)40(38)52)49-58-47(57-48(59-49)31-12-6-14-33-34(31)30-11-3-4-13-32(30)60-33)29-10-5-9-27(22-29)24-15-17-25(18-16-24)28-20-19-23-7-1-2-8-26(23)21-28/h1-22H
InChIKeyDRHVYPNEUSGXJC-UHFFFAOYSA-N
MW776.49 g/mol
LogP5.18
Rot. Bonds5

About CID 174112667

CID 174112667 (PubChem CID 174112667) has the molecular formula C49H22B7N3OS and a molecular weight of 776.49 g/mol.

Molecular Properties

Compound NameCID 174112667
PubChem CID174112667
Molecular FormulaC49H22B7N3OS
Molecular Weight776.49 g/mol
Exact Mass777.21
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(sc3c([B])c([B])c([B])c(-c4nc(-c5cccc(-c6ccc(-c7ccc8ccccc8c7)cc6)c5)nc(-c5cccc6oc7ccccc7c56)n4)c32)c1[B]
InChIInChI=1S/C49H22B7N3OS/c50-38-36-35-37(39(51)41(53)43(55)45(35)61-46(36)44(56)42(54)40(38)52)49-58-47(57-48(59-49)31-12-6-14-33-34(31)30-11-3-4-13-32(30)60-33)29-10-5-9-27(22-29)24-15-17-25(18-16-24)28-20-19-23-7-1-2-8-26(23)21-28/h1-22H
InChIKeyDRHVYPNEUSGXJC-UHFFFAOYSA-N
XLogP5.18
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzofuran-1-yl-4-(3-naphthalen-2-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 170927804
2-dibenzofuran-1-yl-4-[4-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 164747858
2,4-di(dibenzofuran-1-yl)-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-naphthalen-2-yl-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 163874534
2-dibenzofuran-1-yl-4-(6-phenylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 162504507
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-dibenzofuran-1-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164972990
2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 169053839
2-dibenzofuran-1-yl-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
CID 169053906
2-dibenzofuran-1-yl-4-(4-naphthalen-2-ylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 166741628
2-dibenzofuran-1-yl-4-phenyl-6-[4-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171607713
2-dibenzofuran-1-yl-4-[3-(5-naphthalen-2-ylnaphthalen-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 176766280
CID 174105261
CID 174105261
2-[8-(3-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 134198448

Frequently Asked Questions

What is the IUPAC name of CID 174112667?
The IUPAC name of CID 174112667 (CID 174112667) is not available.
What is the SMILES notation for CID 174112667?
The canonical SMILES for CID 174112667 is [B]c1c([B])c([B])c2c(sc3c([B])c([B])c([B])c(-c4nc(-c5cccc(-c6ccc(-c7ccc8ccccc8c7)cc6)c5)nc(-c5cccc6oc7ccccc7c56)n4)c32)c1[B].
What is the InChIKey of CID 174112667?
The InChIKey is DRHVYPNEUSGXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H22B7N3OS/c50-38-36-35-37(39(51)41(53)43(55)45(35)61-46(36)44(56)42(54)40(38)52)49-58-47(57-48(59-49)31-12-6-14-33-34(31)30-11-3-4-13-32(30)60-33)29-10-5-9-27(22-29)24-15-17-25(18-16-24)28-20-19-23-7-1-2-8-26(23)21-28/h1-22H.
What are the key properties of CID 174112667?
CID 174112667 has a molecular weight of 776.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174112667 is sourced from PubChem (CID 174112667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).