5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole

C59H38N4 — CID 118968780

About 5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole

5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole (PubChem CID 118968780) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is 5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole
• PubChem CID: 118968780
• Molecular Formula: C59H38N4
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.31
• IUPAC Name: 5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole
• SMILES: c1ccc(-c2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)nc(-c3cccc(-c4ccc5c(c4)c4cnccc4n5-c4ccccc4)c3)n2)cc1
• InChI: InChI=1S/C59H38N4/c1-4-15-39(16-5-1)53-37-54(40-27-29-42(30-28-40)58-49-25-12-10-23-47(49)57(41-17-6-2-7-18-41)48-24-11-13-26-50(48)58)62-59(61-53)45-20-14-19-43(35-45)44-31-32-55-51(36-44)52-38-60-34-33-56(52)63(55)46-21-8-3-9-22-46/h1-38H
• InChIKey: ANCPYXJWTZJPAS-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole?

The IUPAC name of 5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole (CID 118968780) is 5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole.

What is the SMILES notation for 5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole?

The canonical SMILES for 5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole is c1ccc(-c2cc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)nc(-c3cccc(-c4ccc5c(c4)c4cnccc4n5-c4ccccc4)c3)n2)cc1.

What is the InChIKey of 5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole?

The InChIKey is ANCPYXJWTZJPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4/c1-4-15-39(16-5-1)53-37-54(40-27-29-42(30-28-40)58-49-25-12-10-23-47(49)57(41-17-6-2-7-18-41)48-24-11-13-26-50(48)58)62-59(61-53)45-20-14-19-43(35-45)44-31-32-55-51(36-44)52-38-60-34-33-56(52)63(55)46-21-8-3-9-22-46/h1-38H.

What are the key properties of 5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole?

5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole has a molecular weight of 802.98 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-8-[3-[4-phenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]pyrimidin-2-yl]phenyl]pyrido[4,3-b]indole is sourced from PubChem (CID 118968780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).