10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine

C42H29N3 — CID 88858517

About 10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine

10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 88858517) has the molecular formula C42H29N3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 88858517
• Molecular Formula: C42H29N3
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.24
• IUPAC Name: 10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine
• SMILES: Cc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(C)cc1-c1ccc2c(c1)c1ccccc1c1nccnc21
• InChI: InChI=1S/C42H29N3/c1-26-23-36(29-17-19-40-38(25-29)32-13-8-9-15-39(32)45(40)30-10-4-3-5-11-30)27(2)22-35(26)28-16-18-34-37(24-28)31-12-6-7-14-33(31)41-42(34)44-21-20-43-41/h3-25H,1-2H3
• InChIKey: AGEVGZRBBWEHMX-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	10.98
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 10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 88858517) is 10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine is Cc1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c(C)cc1-c1ccc2c(c1)c1ccccc1c1nccnc21.

What is the InChIKey of 10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is AGEVGZRBBWEHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3/c1-26-23-36(29-17-19-40-38(25-29)32-13-8-9-15-39(32)45(40)30-10-4-3-5-11-30)27(2)22-35(26)28-16-18-34-37(24-28)31-12-6-7-14-33(31)41-42(34)44-21-20-43-41/h3-25H,1-2H3.

What are the key properties of 10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine?

10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 575.72 g/mol, XLogP of 10.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2,5-dimethyl-4-(9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 88858517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).