5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole

C52H43N — CID 58161219

About 5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole

5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole (PubChem CID 58161219) has the molecular formula C52H43N and a molecular weight of 681.92 g/mol. Its IUPAC name is 5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole.

Molecular Properties

• Compound Name: 5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole
• PubChem CID: 58161219
• Molecular Formula: C52H43N
• Molecular Weight: 681.92 g/mol
• Exact Mass: 681.34
• IUPAC Name: 5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole
• SMILES: CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2cc3c(cc12)c(-c1ccccc1)c(-c1ccccc1)n3-c1ccc2ccc3cccc4ccc1c2c34
• InChI: InChI=1S/C52H43N/c1-51(2,3)48-37-22-13-14-23-38(37)49(52(4,5)6)41-31-44-42(30-40(41)48)47(32-16-9-7-10-17-32)50(36-18-11-8-12-19-36)53(44)43-29-27-35-25-24-33-20-15-21-34-26-28-39(43)46(35)45(33)34/h7-31H,1-6H3
• InChIKey: CPISEVVQXMFQQB-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.92
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole?

The IUPAC name of 5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole (CID 58161219) is 5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole.

What is the SMILES notation for 5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole?

The canonical SMILES for 5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole is CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2cc3c(cc12)c(-c1ccccc1)c(-c1ccccc1)n3-c1ccc2ccc3cccc4ccc1c2c34.

What is the InChIKey of 5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole?

The InChIKey is CPISEVVQXMFQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43N/c1-51(2,3)48-37-22-13-14-23-38(37)49(52(4,5)6)41-31-44-42(30-40(41)48)47(32-16-9-7-10-17-32)50(36-18-11-8-12-19-36)53(44)43-29-27-35-25-24-33-20-15-21-34-26-28-39(43)46(35)45(33)34/h7-31H,1-6H3.

What are the key properties of 5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole?

5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole has a molecular weight of 681.92 g/mol, XLogP of 14.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-ditert-butyl-2,3-diphenyl-1-pyren-1-ylnaphtho[2,3-f]indole is sourced from PubChem (CID 58161219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).