3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole

C80H70N2Se — CID 159766779

About 3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole

3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole (PubChem CID 159766779) has the molecular formula C80H70N2Se and a molecular weight of 1138.41 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole
• PubChem CID: 159766779
• Molecular Formula: C80H70N2Se
• Molecular Weight: 1138.41 g/mol
• Exact Mass: 1138.47
• IUPAC Name: 3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c2ccccc2c(-c2cccc3c2[se]c2cccc(-c4c5ccccc5c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c5ccccc45)c23)c2ccccc12
• InChI: InChI=1S/C80H70N2Se/c1-77(2,3)47-35-39-66-62(43-47)63-44-48(78(4,5)6)36-40-67(63)81(66)74-55-27-17-13-23-51(55)71(52-24-14-18-28-56(52)74)59-31-22-34-70-73(59)61-33-21-32-60(76(61)83-70)72-53-25-15-19-29-57(53)75(58-30-20-16-26-54(58)72)82-68-41-37-49(79(7,8)9)45-64(68)65-46-50(80(10,11)12)38-42-69(65)82/h13-46H,1-12H3
• InChIKey: DTMJFOIKFJRCPB-UHFFFAOYSA-N
• XLogP: 22.38
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.41
LogP ≤ 5	22.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole (CID 159766779) is 3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c2ccccc2c(-c2cccc3c2[se]c2cccc(-c4c5ccccc5c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c5ccccc45)c23)c2ccccc12.

What is the InChIKey of 3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole?

The InChIKey is DTMJFOIKFJRCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H70N2Se/c1-77(2,3)47-35-39-66-62(43-47)63-44-48(78(4,5)6)36-40-67(63)81(66)74-55-27-17-13-23-51(55)71(52-24-14-18-28-56(52)74)59-31-22-34-70-73(59)61-33-21-32-60(76(61)83-70)72-53-25-15-19-29-57(53)75(58-30-20-16-26-54(58)72)82-68-41-37-49(79(7,8)9)45-64(68)65-46-50(80(10,11)12)38-42-69(65)82/h13-46H,1-12H3.

What are the key properties of 3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole?

3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole has a molecular weight of 1138.41 g/mol, XLogP of 22.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[10-[6-[10-(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]carbazole is sourced from PubChem (CID 159766779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).