CID 174104062

C45H22B5N3OS — CID 174104062

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cc(-c7cccc8c7sc7ccccc78)ccc6c45)n3)c2)c([B])c1[B]
InChIInChI=1S/C45H22B5N3OS/c46-37-35(38(47)40(49)41(50)39(37)48)25-11-6-12-26(21-25)44-51-43(23-9-2-1-3-10-23)52-45(53-44)31-16-8-17-32-36(31)30-20-19-24(22-33(30)54-32)27-14-7-15-29-28-13-4-5-18-34(28)55-42(27)29/h1-22H
InChIKeyNRSQURRVWRBPGD-UHFFFAOYSA-N
MW706.82 g/mol
LogP6.44
Rot. Bonds5

About CID 174104062

CID 174104062 (PubChem CID 174104062) has the molecular formula C45H22B5N3OS and a molecular weight of 706.82 g/mol.

Molecular Properties

Compound NameCID 174104062
PubChem CID174104062
Molecular FormulaC45H22B5N3OS
Molecular Weight706.82 g/mol
Exact Mass707.19
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cc(-c7cccc8c7sc7ccccc78)ccc6c45)n3)c2)c([B])c1[B]
InChIInChI=1S/C45H22B5N3OS/c46-37-35(38(47)40(49)41(50)39(37)48)25-11-6-12-26(21-25)44-51-43(23-9-2-1-3-10-23)52-45(53-44)31-16-8-17-32-36(31)30-20-19-24(22-33(30)54-32)27-14-7-15-29-28-13-4-5-18-34(28)55-42(27)29/h1-22H
InChIKeyNRSQURRVWRBPGD-UHFFFAOYSA-N
XLogP6.44
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.82
LogP ≤ 56.44
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-(7-naphtho[1,2-b][1]benzothiol-4-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741125
2-(3-dibenzothiophen-4-ylphenyl)-4-(9-methyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 139404320
2-[3-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176773453
2-dibenzofuran-3-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 154626584
2-(7-dibenzothiophen-4-yldibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769681
CID 174102733
CID 174102733
2-dibenzofuran-3-yl-4-(9-dibenzothiophen-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166952304
2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 176773463
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139404336
CID 174073499
CID 174073499
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 170151778
2-(3-dibenzofuran-3-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445744

Frequently Asked Questions

What is the IUPAC name of CID 174104062?
The IUPAC name of CID 174104062 (CID 174104062) is not available.
What is the SMILES notation for CID 174104062?
The canonical SMILES for CID 174104062 is [B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6cc(-c7cccc8c7sc7ccccc78)ccc6c45)n3)c2)c([B])c1[B].
What is the InChIKey of CID 174104062?
The InChIKey is NRSQURRVWRBPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H22B5N3OS/c46-37-35(38(47)40(49)41(50)39(37)48)25-11-6-12-26(21-25)44-51-43(23-9-2-1-3-10-23)52-45(53-44)31-16-8-17-32-36(31)30-20-19-24(22-33(30)54-32)27-14-7-15-29-28-13-4-5-18-34(28)55-42(27)29/h1-22H.
What are the key properties of CID 174104062?
CID 174104062 has a molecular weight of 706.82 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174104062 is sourced from PubChem (CID 174104062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).