1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butyl-2,6-dimethylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine

C112H142N4 — CID 176876553

About 1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butyl-2,6-dimethylphenyl)-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(3,5-ditert-butyl-2,6-dimethylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine (PubChem CID 176876553) has the molecular formula C112H142N4 and a molecular weight of 1544.40 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butyl-2,6-dimethylphenyl)-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(3,5-ditert-butyl-2,6-dimethylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176876553
• Molecular Formula: C112H142N4
• Molecular Weight: 1544.40 g/mol
• Exact Mass: 1543.12
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butyl-2,6-dimethylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine
• SMILES: Cc1cccc(C)c1N(c1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1C)c1cc(N(c2c(C)cccc2C)c2c(C)c(C(C)(C)C)cc(C(C)(C)C)c2C)c2ccc3c(N(c4c(C)cccc4C)c4c(C)c(C(C)(C)C)cc(C(C)(C)C)c4C)cc(N(c4c(C)cccc4C)c4c(C)c(C(C)(C)C)cc(C(C)(C)C)c4C)c4ccc1c2c43
• InChI: InChI=1S/C112H142N4/c1-63-45-41-46-64(2)97(63)113(101-71(9)83(105(17,18)19)57-84(72(101)10)106(20,21)22)91-61-92(114(98-65(3)47-42-48-66(98)4)102-73(11)85(107(23,24)25)58-86(74(102)12)108(26,27)28)80-55-56-82-94(116(100-69(7)51-44-52-70(100)8)104-77(15)89(111(35,36)37)60-90(78(104)16)112(38,39)40)62-93(81-54-53-79(91)95(80)96(81)82)115(99-67(5)49-43-50-68(99)6)103-75(13)87(109(29,30)31)59-88(76(103)14)110(32,33)34/h41-62H,1-40H3
• InChIKey: WSZHPBRKNOZITH-UHFFFAOYSA-N
• XLogP: 33.78
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1544.40
LogP ≤ 5	33.78
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(3,5-ditert-butyl-2,6-dimethylphenyl)-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(3,5-ditert-butyl-2,6-dimethylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine (CID 176876553) is 1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butyl-2,6-dimethylphenyl)-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(3,5-ditert-butyl-2,6-dimethylphenyl)-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(3,5-ditert-butyl-2,6-dimethylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine is Cc1cccc(C)c1N(c1c(C)c(C(C)(C)C)cc(C(C)(C)C)c1C)c1cc(N(c2c(C)cccc2C)c2c(C)c(C(C)(C)C)cc(C(C)(C)C)c2C)c2ccc3c(N(c4c(C)cccc4C)c4c(C)c(C(C)(C)C)cc(C(C)(C)C)c4C)cc(N(c4c(C)cccc4C)c4c(C)c(C(C)(C)C)cc(C(C)(C)C)c4C)c4ccc1c2c43.

What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butyl-2,6-dimethylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine?

The InChIKey is WSZHPBRKNOZITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H142N4/c1-63-45-41-46-64(2)97(63)113(101-71(9)83(105(17,18)19)57-84(72(101)10)106(20,21)22)91-61-92(114(98-65(3)47-42-48-66(98)4)102-73(11)85(107(23,24)25)58-86(74(102)12)108(26,27)28)80-55-56-82-94(116(100-69(7)51-44-52-70(100)8)104-77(15)89(111(35,36)37)60-90(78(104)16)112(38,39)40)62-93(81-54-53-79(91)95(80)96(81)82)115(99-67(5)49-43-50-68(99)6)103-75(13)87(109(29,30)31)59-88(76(103)14)110(32,33)34/h41-62H,1-40H3.

What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butyl-2,6-dimethylphenyl)-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(3,5-ditert-butyl-2,6-dimethylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine has a molecular weight of 1544.40 g/mol, XLogP of 33.78, 12 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(3,5-ditert-butyl-2,6-dimethylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).