CID 174103354

C51H27B5N4O — CID 174103354

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc45)n3)c2)c([B])c1[B]
InChIInChI=1S/C51H27B5N4O/c52-43-42(44(53)46(55)47(56)45(43)54)31-13-9-14-32(25-31)50-57-49(28-11-3-1-4-12-28)58-51(59-50)37-19-10-18-36-35-23-21-30(27-41(35)61-48(36)37)29-22-24-40-38(26-29)34-17-7-8-20-39(34)60(40)33-15-5-2-6-16-33/h1-27H
InChIKeyWDWDIZHVGYHPBO-UHFFFAOYSA-N
MW765.86 g/mol
LogP7.17
Rot. Bonds6

About CID 174103354

CID 174103354 (PubChem CID 174103354) has the molecular formula C51H27B5N4O and a molecular weight of 765.86 g/mol.

Molecular Properties

Compound NameCID 174103354
PubChem CID174103354
Molecular FormulaC51H27B5N4O
Molecular Weight765.86 g/mol
Exact Mass766.27
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc45)n3)c2)c([B])c1[B]
InChIInChI=1S/C51H27B5N4O/c52-43-42(44(53)46(55)47(56)45(43)54)31-13-9-14-32(25-31)50-57-49(28-11-3-1-4-12-28)58-51(59-50)37-19-10-18-36-35-23-21-30(27-41(35)61-48(36)37)29-22-24-40-38(26-29)34-17-7-8-20-39(34)60(40)33-15-5-2-6-16-33/h1-27H
InChIKeyWDWDIZHVGYHPBO-UHFFFAOYSA-N
XLogP7.17
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.86
LogP ≤ 57.17
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

CID 174071924
CID 174071924
3-[7-[4-[8-[4-[4-dibenzofuran-3-yl-6-[7-(9-phenylcarbazol-3-yl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole
CID 170140037
CID 174101121
CID 174101121
3-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170534453
3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6,9-diphenylcarbazole
CID 122501692
3-[7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-3-yl]-9-phenylcarbazole
CID 146702712
3-[7-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
CID 139342628
9-phenyl-3-[3-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]phenyl]carbazole
CID 166009381
CID 174104051
CID 174104051
9-phenyl-2-[6-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 155477559
9-[4-(4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazole
CID 170534356
CID 174073416
CID 174073416

Frequently Asked Questions

What is the IUPAC name of CID 174103354?
The IUPAC name of CID 174103354 (CID 174103354) is not available.
What is the SMILES notation for CID 174103354?
The canonical SMILES for CID 174103354 is [B]c1c([B])c([B])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc5c4oc4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc45)n3)c2)c([B])c1[B].
What is the InChIKey of CID 174103354?
The InChIKey is WDWDIZHVGYHPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27B5N4O/c52-43-42(44(53)46(55)47(56)45(43)54)31-13-9-14-32(25-31)50-57-49(28-11-3-1-4-12-28)58-51(59-50)37-19-10-18-36-35-23-21-30(27-41(35)61-48(36)37)29-22-24-40-38(26-29)34-17-7-8-20-39(34)60(40)33-15-5-2-6-16-33/h1-27H.
What are the key properties of CID 174103354?
CID 174103354 has a molecular weight of 765.86 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174103354 is sourced from PubChem (CID 174103354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).