3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine

C38H28N2O — CID 58410014

IUPAC3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESCC(C)(C)c1cccc2c1oc1c(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)cccc12
InChIInChI=1S/C38H28N2O/c1-38(2,3)32-20-10-19-31-30-18-9-17-25(36(30)41-37(31)32)23-11-8-12-24(21-23)33-22-39-34-28-15-6-4-13-26(28)27-14-5-7-16-29(27)35(34)40-33/h4-22H,1-3H3
InChIKeyUDVSUKKMBFSZAB-UHFFFAOYSA-N
MW528.66 g/mol
LogP10.47
Rot. Bonds2

About 3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine

3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 58410014) has the molecular formula C38H28N2O and a molecular weight of 528.66 g/mol. Its IUPAC name is 3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID58410014
Molecular FormulaC38H28N2O
Molecular Weight528.66 g/mol
Exact Mass528.22
IUPAC Name3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESCC(C)(C)c1cccc2c1oc1c(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)cccc12
InChIInChI=1S/C38H28N2O/c1-38(2,3)32-20-10-19-31-30-18-9-17-25(36(30)41-37(31)32)23-11-8-12-24(21-23)33-22-39-34-28-15-6-4-13-26(28)27-14-5-7-16-29(27)35(34)40-33/h4-22H,1-3H3
InChIKeyUDVSUKKMBFSZAB-UHFFFAOYSA-N
XLogP10.47
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 510.47
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-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 58410014) is 3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine is CC(C)(C)c1cccc2c1oc1c(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)cccc12.
What is the InChIKey of 3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is UDVSUKKMBFSZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O/c1-38(2,3)32-20-10-19-31-30-18-9-17-25(36(30)41-37(31)32)23-11-8-12-24(21-23)33-22-39-34-28-15-6-4-13-26(28)27-14-5-7-16-29(27)35(34)40-33/h4-22H,1-3H3.
What are the key properties of 3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 528.66 g/mol, XLogP of 10.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-tert-butyldibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58410014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).