CID 174041963

C40H20B4N2S2 — CID 174041963

IUPAC—
SMILES[B]c1c([B])c([B])c2c(sc3ccc(-c4nc(-c5ccccc5-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)n4)cc32)c1[B]
InChIInChI=1S/C40H20B4N2S2/c41-34-33-28-19-22(17-18-32(28)48-39(33)37(44)36(43)35(34)42)40-45-29(24-12-5-4-11-23(24)21-9-2-1-3-10-21)20-30(46-40)27-15-8-14-26-25-13-6-7-16-31(25)47-38(26)27/h1-20H
InChIKeyIEWMKRAHNJLQHB-UHFFFAOYSA-N
MW636.00 g/mol
LogP7.06
Rot. Bonds4

About CID 174041963

CID 174041963 (PubChem CID 174041963) has the molecular formula C40H20B4N2S2 and a molecular weight of 636.00 g/mol.

Molecular Properties

Compound NameCID 174041963
PubChem CID174041963
Molecular FormulaC40H20B4N2S2
Molecular Weight636.00 g/mol
Exact Mass636.14
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(sc3ccc(-c4nc(-c5ccccc5-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)n4)cc32)c1[B]
InChIInChI=1S/C40H20B4N2S2/c41-34-33-28-19-22(17-18-32(28)48-39(33)37(44)36(43)35(34)42)40-45-29(24-12-5-4-11-23(24)21-9-2-1-3-10-21)20-30(46-40)27-15-8-14-26-25-13-6-7-16-31(25)47-38(26)27/h1-20H
InChIKeyIEWMKRAHNJLQHB-UHFFFAOYSA-N
XLogP7.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.00
LogP ≤ 57.06
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

2-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952783
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-dibenzothiophen-4-yl-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-(2-phenylphenyl)pyrimidine
CID 165160254
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
CID 176632515
4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 176632160
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583300
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
4-dibenzothiophen-4-yl-6-phenyl-2-(2-pyridin-4-ylphenyl)pyrimidine
CID 130262265
4-dibenzothiophen-4-yl-2-[4-[7-[8-[4-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]dibenzofuran-2-yl]dibenzofuran-4-yl]phenyl]-6-(2-phenylphenyl)pyrimidine
CID 167197032
4,6-di(dibenzothiophen-4-yl)-2-[2-phenyl-6-(3-phenylphenyl)phenyl]pyrimidine
CID 167349739

Frequently Asked Questions

What is the IUPAC name of CID 174041963?
The IUPAC name of CID 174041963 (CID 174041963) is not available.
What is the SMILES notation for CID 174041963?
The canonical SMILES for CID 174041963 is [B]c1c([B])c([B])c2c(sc3ccc(-c4nc(-c5ccccc5-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)n4)cc32)c1[B].
What is the InChIKey of CID 174041963?
The InChIKey is IEWMKRAHNJLQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20B4N2S2/c41-34-33-28-19-22(17-18-32(28)48-39(33)37(44)36(43)35(34)42)40-45-29(24-12-5-4-11-23(24)21-9-2-1-3-10-21)20-30(46-40)27-15-8-14-26-25-13-6-7-16-31(25)47-38(26)27/h1-20H.
What are the key properties of CID 174041963?
CID 174041963 has a molecular weight of 636.00 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174041963 is sourced from PubChem (CID 174041963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).