3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine

C54H44N4 — CID 89475598

IUPAC3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C54H44N4/c1-53(2,3)34-23-25-49-44(29-34)40-17-11-13-21-47(40)57(49)36-27-33(46-32-55-51-42-19-9-7-15-38(42)39-16-8-10-20-43(39)52(51)56-46)28-37(31-36)58-48-22-14-12-18-41(48)45-30-35(54(4,5)6)24-26-50(45)58/h7-32H,1-6H3
InChIKeyZKWZHBZQWFJXPX-UHFFFAOYSA-N
MW748.97 g/mol
LogP14.39
Rot. Bonds3

About 3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine

3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 89475598) has the molecular formula C54H44N4 and a molecular weight of 748.97 g/mol. Its IUPAC name is 3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID89475598
Molecular FormulaC54H44N4
Molecular Weight748.97 g/mol
Exact Mass748.36
IUPAC Name3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C54H44N4/c1-53(2,3)34-23-25-49-44(29-34)40-17-11-13-21-47(40)57(49)36-27-33(46-32-55-51-42-19-9-7-15-38(42)39-16-8-10-20-43(39)52(51)56-46)28-37(31-36)58-48-22-14-12-18-41(48)45-30-35(54(4,5)6)24-26-50(45)58/h7-32H,1-6H3
InChIKeyZKWZHBZQWFJXPX-UHFFFAOYSA-N
XLogP14.39
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.97
LogP ≤ 514.39
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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Related Compounds

7,10-ditert-butyl-3-(3-carbazol-9-ylphenyl)phenanthro[9,10-b]pyrazine
CID 58410204
3-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89475592
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 150821440
3-[4-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063888
3-[3-[3-(6,9-diphenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 159743205
11-(4-phenanthro[9,10-b]pyrazin-3-ylphenyl)-5-phenylindolo[3,2-b]carbazole
CID 138533157
3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063610
3-[4-[3-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063751
3-[4-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063891
3-[3-[3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064112
3-[3-[3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064106
3-[4-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063744

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 89475598) is 3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1.
What is the InChIKey of 3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is ZKWZHBZQWFJXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H44N4/c1-53(2,3)34-23-25-49-44(29-34)40-17-11-13-21-47(40)57(49)36-27-33(46-32-55-51-42-19-9-7-15-38(42)39-16-8-10-20-43(39)52(51)56-46)28-37(31-36)58-48-22-14-12-18-41(48)45-30-35(54(4,5)6)24-26-50(45)58/h7-32H,1-6H3.
What are the key properties of 3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine?
3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 748.97 g/mol, XLogP of 14.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(3-tert-butylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 89475598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).