2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

C52H32N2OS — CID 163677563

IUPAC2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=Cc2c(sc3cccc(-c4ccc(-c5cc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)cc6c7ccccc7c7ccccc7c56)cc4)c23)CC1
InChIInChI=1S/C52H32N2OS/c1-2-13-33(14-3-1)49-51-50(40-19-8-10-22-44(40)55-51)54-52(53-49)34-29-42(47-39-18-7-6-16-37(39)36-15-4-5-17-38(36)43(47)30-34)32-27-25-31(26-28-32)35-21-12-24-46-48(35)41-20-9-11-23-45(41)56-46/h1-10,12-22,24-30H,11,23H2
InChIKeyJHZWYKIWMKEWKU-UHFFFAOYSA-N
MW732.91 g/mol
LogP14.68
Rot. Bonds4

About 2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 163677563) has the molecular formula C52H32N2OS and a molecular weight of 732.91 g/mol. Its IUPAC name is 2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID163677563
Molecular FormulaC52H32N2OS
Molecular Weight732.91 g/mol
Exact Mass732.22
IUPAC Name2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=Cc2c(sc3cccc(-c4ccc(-c5cc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)cc6c7ccccc7c7ccccc7c56)cc4)c23)CC1
InChIInChI=1S/C52H32N2OS/c1-2-13-33(14-3-1)49-51-50(40-19-8-10-22-44(40)55-51)54-52(53-49)34-29-42(47-39-18-7-6-16-37(39)36-15-4-5-17-38(36)43(47)30-34)32-27-25-31(26-28-32)35-21-12-24-46-48(35)41-20-9-11-23-45(41)56-46/h1-10,12-22,24-30H,11,23H2
InChIKeyJHZWYKIWMKEWKU-UHFFFAOYSA-N
XLogP14.68
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 163677563) is 2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is C1=Cc2c(sc3cccc(-c4ccc(-c5cc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)cc6c7ccccc7c7ccccc7c56)cc4)c23)CC1.
What is the InChIKey of 2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is JHZWYKIWMKEWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2OS/c1-2-13-33(14-3-1)49-51-50(40-19-8-10-22-44(40)55-51)54-52(53-49)34-29-42(47-39-18-7-6-16-37(39)36-15-4-5-17-38(36)43(47)30-34)32-27-25-31(26-28-32)35-21-12-24-46-48(35)41-20-9-11-23-45(41)56-46/h1-10,12-22,24-30H,11,23H2.
What are the key properties of 2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 732.91 g/mol, XLogP of 14.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6,7-dihydrodibenzothiophen-1-yl)phenyl]triphenylen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 163677563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).