2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole

C35H30N2O2 — CID 4989927

IUPAC2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole
SMILESC(=C1CCCCC2C1=NN(c1ccccc1)C2c1ccc(-c2ccccc2)o1)c1ccc(-c2ccccc2)o1
InChIInChI=1S/C35H30N2O2/c1-4-12-25(13-5-1)31-21-20-29(38-31)24-27-16-10-11-19-30-34(27)36-37(28-17-8-3-9-18-28)35(30)33-23-22-32(39-33)26-14-6-2-7-15-26/h1-9,12-15,17-18,20-24,30,35H,10-11,16,19H2
InChIKeyTTWHVSJYBZAPDQ-UHFFFAOYSA-N
MW510.64 g/mol
LogP9.40
Rot. Bonds5

About 2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole

2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole (PubChem CID 4989927) has the molecular formula C35H30N2O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole.

Molecular Properties

Compound Name2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole
PubChem CID4989927
Molecular FormulaC35H30N2O2
Molecular Weight510.64 g/mol
Exact Mass510.23
IUPAC Name2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole
SMILESC(=C1CCCCC2C1=NN(c1ccccc1)C2c1ccc(-c2ccccc2)o1)c1ccc(-c2ccccc2)o1
InChIInChI=1S/C35H30N2O2/c1-4-12-25(13-5-1)31-21-20-29(38-31)24-27-16-10-11-19-30-34(27)36-37(28-17-8-3-9-18-28)35(30)33-23-22-32(39-33)26-14-6-2-7-15-26/h1-9,12-15,17-18,20-24,30,35H,10-11,16,19H2
InChIKeyTTWHVSJYBZAPDQ-UHFFFAOYSA-N
XLogP9.40
TPSA41.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole?
The IUPAC name of 2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole (CID 4989927) is 2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole.
What is the SMILES notation for 2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole?
The canonical SMILES for 2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole is C(=C1CCCCC2C1=NN(c1ccccc1)C2c1ccc(-c2ccccc2)o1)c1ccc(-c2ccccc2)o1.
What is the InChIKey of 2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole?
The InChIKey is TTWHVSJYBZAPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O2/c1-4-12-25(13-5-1)31-21-20-29(38-31)24-27-16-10-11-19-30-34(27)36-37(28-17-8-3-9-18-28)35(30)33-23-22-32(39-33)26-14-6-2-7-15-26/h1-9,12-15,17-18,20-24,30,35H,10-11,16,19H2.
What are the key properties of 2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole?
2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole has a molecular weight of 510.64 g/mol, XLogP of 9.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(5-phenylfuran-2-yl)-8-[(5-phenylfuran-2-yl)methylidene]-3,3a,4,5,6,7-hexahydrocyclohepta[c]pyrazole is sourced from PubChem (CID 4989927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).