3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole

C61H46N2 — CID 147345719

About 3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole

3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole (PubChem CID 147345719) has the molecular formula C61H46N2 and a molecular weight of 807.05 g/mol. Its IUPAC name is 3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole.

Molecular Properties

• Compound Name: 3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole
• PubChem CID: 147345719
• Molecular Formula: C61H46N2
• Molecular Weight: 807.05 g/mol
• Exact Mass: 806.37
• IUPAC Name: 3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole
• SMILES: CCCc1ccc2c(c1)c1cc(CC)ccc1n2-c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C61H46N2/c1-3-14-41-24-35-58-54(38-41)53-37-40(4-2)23-34-57(53)63(58)46-30-25-42(26-31-46)45-29-36-59-55(39-45)48-17-12-13-22-56(48)62(59)47-32-27-44(28-33-47)61-51-20-10-8-18-49(51)60(43-15-6-5-7-16-43)50-19-9-11-21-52(50)61/h5-13,15-39H,3-4,14H2,1-2H3
• InChIKey: DEJVPDXLWRJTFD-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.05
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole?

The IUPAC name of 3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole (CID 147345719) is 3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole.

What is the SMILES notation for 3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole?

The canonical SMILES for 3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole is CCCc1ccc2c(c1)c1cc(CC)ccc1n2-c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)cc1.

What is the InChIKey of 3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole?

The InChIKey is DEJVPDXLWRJTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N2/c1-3-14-41-24-35-58-54(38-41)53-37-40(4-2)23-34-57(53)63(58)46-30-25-42(26-31-46)45-29-36-59-55(39-45)48-17-12-13-22-56(48)62(59)47-32-27-44(28-33-47)61-51-20-10-8-18-49(51)60(43-15-6-5-7-16-43)50-19-9-11-21-52(50)61/h5-13,15-39H,3-4,14H2,1-2H3.

What are the key properties of 3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole?

3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole has a molecular weight of 807.05 g/mol, XLogP of 16.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole is sourced from PubChem (CID 147345719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).