6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine

C53H31N5O — CID 170946999

IUPAC6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=Cc2c1c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc1c1ccc(-c3cccc4c3oc3c(-c5ccccc5)nc(-c5ccccc5)nc34)cc21
InChIInChI=1S/C53H31N5O/c1-5-14-32(15-6-1)46-49-47(55-50(54-46)33-16-7-2-8-17-33)43-23-13-22-38(48(43)59-49)36-24-26-39-40-27-25-37(31-45(40)42-29-28-41(42)44(39)30-36)53-57-51(34-18-9-3-10-19-34)56-52(58-53)35-20-11-4-12-21-35/h1-31H
InChIKeyOSOGARZWITZHOS-UHFFFAOYSA-N
MW753.87 g/mol
LogP13.35
Rot. Bonds6

About 6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine

6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 170946999) has the molecular formula C53H31N5O and a molecular weight of 753.87 g/mol. Its IUPAC name is 6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID170946999
Molecular FormulaC53H31N5O
Molecular Weight753.87 g/mol
Exact Mass753.25
IUPAC Name6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=Cc2c1c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc1c1ccc(-c3cccc4c3oc3c(-c5ccccc5)nc(-c5ccccc5)nc34)cc21
InChIInChI=1S/C53H31N5O/c1-5-14-32(15-6-1)46-49-47(55-50(54-46)33-16-7-2-8-17-33)43-23-13-22-38(48(43)59-49)36-24-26-39-40-27-25-37(31-45(40)42-29-28-41(42)44(39)30-36)53-57-51(34-18-9-3-10-19-34)56-52(58-53)35-20-11-4-12-21-35/h1-31H
InChIKeyOSOGARZWITZHOS-UHFFFAOYSA-N
XLogP13.35
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.87
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397354
2,4-diphenyl-8-(6-triphenylen-2-yldibenzofuran-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163218425
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 155049988
2-[8-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 154978721
2-phenyl-4,6-bis[3-(6-phenyldibenzofuran-4-yl)phenyl]-1,3,5-triazine
CID 139549183
2-(3-dibenzofuran-4-ylphenyl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 129128925
2-[3-(6,8-diphenyldibenzofuran-4-yl)phenyl]-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164838374
2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 170397386
2,4-diphenyl-6-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 146606209
2,4-diphenyl-6-[4-[8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 164838394
4-phenyl-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170397399
2-dibenzofuran-4-yl-4-phenyl-6-(6-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
CID 166953249

Frequently Asked Questions

What is the IUPAC name of 6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine (CID 170946999) is 6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine is C1=Cc2c1c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc1c1ccc(-c3cccc4c3oc3c(-c5ccccc5)nc(-c5ccccc5)nc34)cc21.
What is the InChIKey of 6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is OSOGARZWITZHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5O/c1-5-14-32(15-6-1)46-49-47(55-50(54-46)33-16-7-2-8-17-33)43-23-13-22-38(48(43)59-49)36-24-26-39-40-27-25-37(31-45(40)42-29-28-41(42)44(39)30-36)53-57-51(34-18-9-3-10-19-34)56-52(58-53)35-20-11-4-12-21-35/h1-31H.
What are the key properties of 6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 753.87 g/mol, XLogP of 13.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclobuta[l]phenanthren-4-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 170946999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).