2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene

C76H68 — CID 58435343

About 2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene

2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene (PubChem CID 58435343) has the molecular formula C76H68 and a molecular weight of 981.38 g/mol. Its IUPAC name is 2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene.

Molecular Properties

• Compound Name: 2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene
• PubChem CID: 58435343
• Molecular Formula: C76H68
• Molecular Weight: 981.38 g/mol
• Exact Mass: 980.53
• IUPAC Name: 2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene
• SMILES: CC(C)(C)c1cc(-c2cc3cc(-c4cccc5ccccc45)cc4c5cc(-c6cc(C(C)(C)C)cc7ccc(C(C)(C)C)cc67)cc6cc(-c7cccc8ccccc78)cc(c(c2)c34)c65)c2cc(C(C)(C)C)ccc2c1
• InChI: InChI=1S/C76H68/c1-73(2,3)55-29-27-47-35-57(75(7,8)9)43-65(63(47)41-55)51-33-53-31-49(61-25-17-21-45-19-13-15-23-59(45)61)38-68-70-40-52(66-44-58(76(10,11)12)36-48-28-30-56(42-64(48)66)74(4,5)6)34-54-32-50(37-67(72(54)70)69(39-51)71(53)68)62-26-18-22-46-20-14-16-24-60(46)62/h13-44H,1-12H3
• InChIKey: PSYJQQMTMRZKTL-UHFFFAOYSA-N
• XLogP: 22.21
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.38
LogP ≤ 5	22.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene?

The IUPAC name of 2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene (CID 58435343) is 2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene.

What is the SMILES notation for 2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene?

The canonical SMILES for 2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene is CC(C)(C)c1cc(-c2cc3cc(-c4cccc5ccccc45)cc4c5cc(-c6cc(C(C)(C)C)cc7ccc(C(C)(C)C)cc67)cc6cc(-c7cccc8ccccc78)cc(c(c2)c34)c65)c2cc(C(C)(C)C)ccc2c1.

What is the InChIKey of 2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene?

The InChIKey is PSYJQQMTMRZKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H68/c1-73(2,3)55-29-27-47-35-57(75(7,8)9)43-65(63(47)41-55)51-33-53-31-49(61-25-17-21-45-19-13-15-23-59(45)61)38-68-70-40-52(66-44-58(76(10,11)12)36-48-28-30-56(42-64(48)66)74(4,5)6)34-54-32-50(37-67(72(54)70)69(39-51)71(53)68)62-26-18-22-46-20-14-16-24-60(46)62/h13-44H,1-12H3.

What are the key properties of 2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene?

2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene has a molecular weight of 981.38 g/mol, XLogP of 22.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene is sourced from PubChem (CID 58435343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).