3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine

C44H30N2O — CID 163665611

IUPAC3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine
SMILESc1cc(-c2cccc(-c3cccc4c3oc3ccc5ccccc5c34)c2)cc(-c2cnc3c(n2)c2c(c4ccccc43)CCCC2)c1
InChIInChI=1S/C44H30N2O/c1-2-15-32-27(10-1)22-23-40-41(32)38-21-9-20-33(44(38)47-40)30-13-7-11-28(24-30)29-12-8-14-31(25-29)39-26-45-42-36-18-5-3-16-34(36)35-17-4-6-19-37(35)43(42)46-39/h1-3,5,7-16,18,20-26H,4,6,17,19H2
InChIKeyIYEHOOLRTJFWTP-UHFFFAOYSA-N
MW602.74 g/mol
LogP11.72
Rot. Bonds3

About 3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine

3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine (PubChem CID 163665611) has the molecular formula C44H30N2O and a molecular weight of 602.74 g/mol. Its IUPAC name is 3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine
PubChem CID163665611
Molecular FormulaC44H30N2O
Molecular Weight602.74 g/mol
Exact Mass602.24
IUPAC Name3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine
SMILESc1cc(-c2cccc(-c3cccc4c3oc3ccc5ccccc5c34)c2)cc(-c2cnc3c(n2)c2c(c4ccccc43)CCCC2)c1
InChIInChI=1S/C44H30N2O/c1-2-15-32-27(10-1)22-23-40-41(32)38-21-9-20-33(44(38)47-40)30-13-7-11-28(24-30)29-12-8-14-31(25-29)39-26-45-42-36-18-5-3-16-34(36)35-17-4-6-19-37(35)43(42)46-39/h1-3,5,7-16,18,20-26H,4,6,17,19H2
InChIKeyIYEHOOLRTJFWTP-UHFFFAOYSA-N
XLogP11.72
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine (CID 163665611) is 3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine is c1cc(-c2cccc(-c3cccc4c3oc3ccc5ccccc5c34)c2)cc(-c2cnc3c(n2)c2c(c4ccccc43)CCCC2)c1.
What is the InChIKey of 3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine?
The InChIKey is IYEHOOLRTJFWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2O/c1-2-15-32-27(10-1)22-23-40-41(32)38-21-9-20-33(44(38)47-40)30-13-7-11-28(24-30)29-12-8-14-31(25-29)39-26-45-42-36-18-5-3-16-34(36)35-17-4-6-19-37(35)43(42)46-39/h1-3,5,7-16,18,20-26H,4,6,17,19H2.
What are the key properties of 3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine?
3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine has a molecular weight of 602.74 g/mol, XLogP of 11.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-5,6,7,8-tetrahydrophenanthro[9,10-b]pyrazine is sourced from PubChem (CID 163665611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).