1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine

C108H110N4 — CID 176881670

About 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine (PubChem CID 176881670) has the molecular formula C108H110N4 and a molecular weight of 1464.10 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176881670
• Molecular Formula: C108H110N4
• Molecular Weight: 1464.10 g/mol
• Exact Mass: 1462.87
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine
• SMILES: Cc1ccccc1N(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cc(N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccccc2C)c2ccc3c(N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4ccccc4C)cc(N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4ccccc4C)c4ccc1c2c43
• InChI: InChI=1S/C108H110N4/c1-67-13-5-9-17-95(67)109(87-29-21-83(22-30-87)105-55-71-41-72(56-105)43-73(42-71)57-105)99-53-100(110(96-18-10-6-14-68(96)2)88-31-23-84(24-32-88)106-58-74-44-75(59-106)46-76(45-74)60-106)92-39-40-94-102(112(98-20-12-8-16-70(98)4)90-35-27-86(28-36-90)108-64-80-50-81(65-108)52-82(51-80)66-108)54-101(93-38-37-91(99)103(92)104(93)94)111(97-19-11-7-15-69(97)3)89-33-25-85(26-34-89)107-61-77-47-78(62-107)49-79(48-77)63-107/h5-40,53-54,71-82H,41-52,55-66H2,1-4H3
• InChIKey: WVQFEMQOQZWQFG-UHFFFAOYSA-N
• XLogP: 29.57
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1464.10
LogP ≤ 5	29.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine (CID 176881670) is 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine.

What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine?

The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine is Cc1ccccc1N(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cc(N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2ccccc2C)c2ccc3c(N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4ccccc4C)cc(N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4ccccc4C)c4ccc1c2c43.

What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine?

The InChIKey is WVQFEMQOQZWQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H110N4/c1-67-13-5-9-17-95(67)109(87-29-21-83(22-30-87)105-55-71-41-72(56-105)43-73(42-71)57-105)99-53-100(110(96-18-10-6-14-68(96)2)88-31-23-84(24-32-88)106-58-74-44-75(59-106)46-76(45-74)60-106)92-39-40-94-102(112(98-20-12-8-16-70(98)4)90-35-27-86(28-36-90)108-64-80-50-81(65-108)52-82(51-80)66-108)54-101(93-38-37-91(99)103(92)104(93)94)111(97-19-11-7-15-69(97)3)89-33-25-85(26-34-89)107-61-77-47-78(62-107)49-79(48-77)63-107/h5-40,53-54,71-82H,41-52,55-66H2,1-4H3.

What are the key properties of 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine?

1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine has a molecular weight of 1464.10 g/mol, XLogP of 29.57, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176881670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).