N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine

C84H82N2 — CID 167415297

About N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine

N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine (PubChem CID 167415297) has the molecular formula C84H82N2 and a molecular weight of 1119.59 g/mol. Its IUPAC name is N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine.

Molecular Properties

• Compound Name: N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine
• PubChem CID: 167415297
• Molecular Formula: C84H82N2
• Molecular Weight: 1119.59 g/mol
• Exact Mass: 1118.65
• IUPAC Name: N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine
• SMILES: CC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)ccc3N(c3cccc(-c4ccccc4-c4ccccc4)c3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C84H82N2/c1-80(2,3)60-35-42-75(70(50-60)57-26-21-25-56(45-57)59-46-63(83(10,11)12)49-64(47-59)84(13,14)15)85(65-28-22-27-58(48-65)67-30-20-19-29-66(67)53-23-17-16-18-24-53)73-40-33-54-32-39-69-74(41-34-55-31-38-68(73)78(54)79(55)69)86-76-43-36-61(81(4,5)6)51-71(76)72-52-62(82(7,8)9)37-44-77(72)86/h16-52H,1-15H3
• InChIKey: GQLNXXNWFYOMQD-UHFFFAOYSA-N
• XLogP: 24.31
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.59
LogP ≤ 5	24.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine?

The IUPAC name of N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine (CID 167415297) is N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine.

What is the SMILES notation for N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine?

The canonical SMILES for N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine is CC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)ccc3N(c3cccc(-c4ccccc4-c4ccccc4)c3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)c2)cc(C(C)(C)C)c1.

What is the InChIKey of N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine?

The InChIKey is GQLNXXNWFYOMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H82N2/c1-80(2,3)60-35-42-75(70(50-60)57-26-21-25-56(45-57)59-46-63(83(10,11)12)49-64(47-59)84(13,14)15)85(65-28-22-27-58(48-65)67-30-20-19-29-66(67)53-23-17-16-18-24-53)73-40-33-54-32-39-69-74(41-34-55-31-38-68(73)78(54)79(55)69)86-76-43-36-61(81(4,5)6)51-71(76)72-52-62(82(7,8)9)37-44-77(72)86/h16-52H,1-15H3.

What are the key properties of N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine?

N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine has a molecular weight of 1119.59 g/mol, XLogP of 24.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3-(2-phenylphenyl)phenyl]pyren-1-amine is sourced from PubChem (CID 167415297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).