CID 174071924

C51H27B5N4O — CID 174071924

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cccc45)n3)cc2)c([B])c1[B]
InChIInChI=1S/C51H27B5N4O/c52-43-42(44(53)46(55)47(56)45(43)54)28-18-20-30(21-19-28)50-57-49(29-10-3-1-4-11-29)58-51(59-50)32-22-24-36-37-16-9-15-34(48(37)61-41(36)27-32)31-23-25-40-38(26-31)35-14-7-8-17-39(35)60(40)33-12-5-2-6-13-33/h1-27H
InChIKeyPPBUHNTZGPLQIW-UHFFFAOYSA-N
MW765.86 g/mol
LogP7.17
Rot. Bonds6

About CID 174071924

CID 174071924 (PubChem CID 174071924) has the molecular formula C51H27B5N4O and a molecular weight of 765.86 g/mol.

Molecular Properties

Compound NameCID 174071924
PubChem CID174071924
Molecular FormulaC51H27B5N4O
Molecular Weight765.86 g/mol
Exact Mass766.27
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cccc45)n3)cc2)c([B])c1[B]
InChIInChI=1S/C51H27B5N4O/c52-43-42(44(53)46(55)47(56)45(43)54)28-18-20-30(21-19-28)50-57-49(29-10-3-1-4-11-29)58-51(59-50)32-22-24-36-37-16-9-15-34(48(37)61-41(36)27-32)31-23-25-40-38(26-31)35-14-7-8-17-39(35)60(40)33-12-5-2-6-13-33/h1-27H
InChIKeyPPBUHNTZGPLQIW-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 174103354
CID 174103354
3-[7-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
CID 139342628
3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-6,9-diphenylcarbazole
CID 122501692
CID 174101121
CID 174101121
9-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]carbazole
CID 165375461
3-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-9-phenylcarbazole;3-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole;3-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-phenylcarbazole;3-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 159582452
3-[7-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-9-phenylcarbazole;3-[7-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole;3-[7-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-phenylcarbazole;3-[7-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 158642416
3-(4-dibenzofuran-3-yl-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170534453
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-(4-phenylphenyl)carbazole
CID 154601855
3-[9-[4-(7-carbazol-9-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
CID 168768747
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
3-[7-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 166952314

Frequently Asked Questions

What is the IUPAC name of CID 174071924?
The IUPAC name of CID 174071924 (CID 174071924) is not available.
What is the SMILES notation for CID 174071924?
The canonical SMILES for CID 174071924 is [B]c1c([B])c([B])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cccc45)n3)cc2)c([B])c1[B].
What is the InChIKey of CID 174071924?
The InChIKey is PPBUHNTZGPLQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H27B5N4O/c52-43-42(44(53)46(55)47(56)45(43)54)28-18-20-30(21-19-28)50-57-49(29-10-3-1-4-11-29)58-51(59-50)32-22-24-36-37-16-9-15-34(48(37)61-41(36)27-32)31-23-25-40-38(26-31)35-14-7-8-17-39(35)60(40)33-12-5-2-6-13-33/h1-27H.
What are the key properties of CID 174071924?
CID 174071924 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 174071924 is sourced from PubChem (CID 174071924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).