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

C112H118N4 — CID 176876638

About 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)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(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine (PubChem CID 176876638) has the molecular formula C112H118N4 and a molecular weight of 1520.20 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(2,6-dimethylphenyl)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(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176876638
• Molecular Formula: C112H118N4
• Molecular Weight: 1520.20 g/mol
• Exact Mass: 1518.94
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine
• SMILES: Cc1cccc(C)c1N(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cc(N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2c(C)cccc2C)c2ccc3c(N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4c(C)cccc4C)cc(N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4c(C)cccc4C)c4ccc1c2c43
• InChI: InChI=1S/C112H118N4/c1-67-13-9-14-68(2)105(67)113(91-29-21-87(22-30-91)109-55-75-41-76(56-109)43-77(42-75)57-109)99-53-100(114(106-69(3)15-10-16-70(106)4)92-31-23-88(24-32-92)110-58-78-44-79(59-110)46-80(45-78)60-110)96-39-40-98-102(116(108-73(7)19-12-20-74(108)8)94-35-27-90(28-36-94)112-64-84-50-85(65-112)52-86(51-84)66-112)54-101(97-38-37-95(99)103(96)104(97)98)115(107-71(5)17-11-18-72(107)6)93-33-25-89(26-34-93)111-61-81-47-82(62-111)49-83(48-81)63-111/h9-40,53-54,75-86H,41-52,55-66H2,1-8H3
• InChIKey: WDPCLKHDXZOZIM-UHFFFAOYSA-N
• XLogP: 30.80
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1520.20
LogP ≤ 5	30.80
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(2,6-dimethylphenyl)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(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine (CID 176876638) is 1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)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(2,6-dimethylphenyl)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(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine is Cc1cccc(C)c1N(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1cc(N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c2c(C)cccc2C)c2ccc3c(N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4c(C)cccc4C)cc(N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c4c(C)cccc4C)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(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine?

The InChIKey is WDPCLKHDXZOZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H118N4/c1-67-13-9-14-68(2)105(67)113(91-29-21-87(22-30-91)109-55-75-41-76(56-109)43-77(42-75)57-109)99-53-100(114(106-69(3)15-10-16-70(106)4)92-31-23-88(24-32-92)110-58-78-44-79(59-110)46-80(45-78)60-110)96-39-40-98-102(116(108-73(7)19-12-20-74(108)8)94-35-27-90(28-36-94)112-64-84-50-85(65-112)52-86(51-84)66-112)54-101(97-38-37-95(99)103(96)104(97)98)115(107-71(5)17-11-18-72(107)6)93-33-25-89(26-34-93)111-61-81-47-82(62-111)49-83(48-81)63-111/h9-40,53-54,75-86H,41-52,55-66H2,1-8H3.

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(2,6-dimethylphenyl)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(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine has a molecular weight of 1520.20 g/mol, XLogP of 30.80, 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(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).