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

C74H70N2 — CID 167415639

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

N-[4-(4-tert-butylphenyl)phenyl]-N-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine (PubChem CID 167415639) has the molecular formula C74H70N2 and a molecular weight of 987.39 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenyl)phenyl]-N-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine.

Molecular Properties

• Compound Name: N-[4-(4-tert-butylphenyl)phenyl]-N-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
• PubChem CID: 167415639
• Molecular Formula: C74H70N2
• Molecular Weight: 987.39 g/mol
• Exact Mass: 986.55
• IUPAC Name: N-[4-(4-tert-butylphenyl)phenyl]-N-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
• SMILES: CC(C)(C)c1ccc(-c2ccc(N(c3cccc(-c4cccc(-c5ccc(C(C)(C)C)cc5)c4)c3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)cc2)cc1
• InChI: InChI=1S/C74H70N2/c1-71(2,3)55-29-19-47(20-30-55)48-23-35-59(36-24-48)75(60-18-14-17-54(44-60)53-16-13-15-52(43-53)49-21-31-56(32-22-49)72(4,5)6)65-39-27-50-26-38-62-66(40-28-51-25-37-61(65)69(50)70(51)62)76-67-41-33-57(73(7,8)9)45-63(67)64-46-58(74(10,11)12)34-42-68(64)76/h13-46H,1-12H3
• InChIKey: MIJIQZHCCDFTSE-UHFFFAOYSA-N
• XLogP: 21.34
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.39
LogP ≤ 5	21.34
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-(4-tert-butylphenyl)phenyl]-N-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine?

The IUPAC name of N-[4-(4-tert-butylphenyl)phenyl]-N-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine (CID 167415639) is N-[4-(4-tert-butylphenyl)phenyl]-N-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine.

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

The canonical SMILES for N-[4-(4-tert-butylphenyl)phenyl]-N-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine is CC(C)(C)c1ccc(-c2ccc(N(c3cccc(-c4cccc(-c5ccc(C(C)(C)C)cc5)c4)c3)c3ccc4ccc5c(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)ccc6ccc3c4c65)cc2)cc1.

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

The InChIKey is MIJIQZHCCDFTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H70N2/c1-71(2,3)55-29-19-47(20-30-55)48-23-35-59(36-24-48)75(60-18-14-17-54(44-60)53-16-13-15-52(43-53)49-21-31-56(32-22-49)72(4,5)6)65-39-27-50-26-38-62-66(40-28-51-25-37-61(65)69(50)70(51)62)76-67-41-33-57(73(7,8)9)45-63(67)64-46-58(74(10,11)12)34-42-68(64)76/h13-46H,1-12H3.

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

N-[4-(4-tert-butylphenyl)phenyl]-N-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine has a molecular weight of 987.39 g/mol, XLogP of 21.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-tert-butylphenyl)phenyl]-N-[3-[3-(4-tert-butylphenyl)phenyl]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine is sourced from PubChem (CID 167415639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).