3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine

C38H31N3 — CID 88905726

About 3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine

3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 88905726) has the molecular formula C38H31N3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 88905726
• Molecular Formula: C38H31N3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.25
• IUPAC Name: 3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine
• SMILES: CC(C)(C)n1c2c(c3cc(-c4ccccc4-c4cnc5c6ccccc6c6ccccc6c5n4)ccc31)C=CCC2
• InChI: InChI=1S/C38H31N3/c1-38(2,3)41-34-19-11-10-16-29(34)32-22-24(20-21-35(32)41)25-12-4-7-15-28(25)33-23-39-36-30-17-8-5-13-26(30)27-14-6-9-18-31(27)37(36)40-33/h4-10,12-18,20-23H,11,19H2,1-3H3
• InChIKey: BJASOISCQJODJH-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 88905726) is 3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine is CC(C)(C)n1c2c(c3cc(-c4ccccc4-c4cnc5c6ccccc6c6ccccc6c5n4)ccc31)C=CCC2.

What is the InChIKey of 3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is BJASOISCQJODJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3/c1-38(2,3)41-34-19-11-10-16-29(34)32-22-24(20-21-35(32)41)25-12-4-7-15-28(25)33-23-39-36-30-17-8-5-13-26(30)27-14-6-9-18-31(27)37(36)40-33/h4-10,12-18,20-23H,11,19H2,1-3H3.

What are the key properties of 3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine?

3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 529.69 g/mol, XLogP of 9.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(9-tert-butyl-7,8-dihydrocarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 88905726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).