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

C104H126N4 — CID 176876913

About 1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butylphenyl)-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-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine (PubChem CID 176876913) has the molecular formula C104H126N4 and a molecular weight of 1432.18 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butylphenyl)-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-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176876913
• Molecular Formula: C104H126N4
• Molecular Weight: 1432.18 g/mol
• Exact Mass: 1431.00
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine
• SMILES: Cc1cccc(C)c1N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2c(C)cccc2C)c2ccc3c(N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4c(C)cccc4C)cc(N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4c(C)cccc4C)c4ccc1c2c43
• InChI: InChI=1S/C104H126N4/c1-63-37-33-38-64(2)93(63)105(79-53-71(97(9,10)11)49-72(54-79)98(12,13)14)87-61-88(106(94-65(3)39-34-40-66(94)4)80-55-73(99(15,16)17)50-74(56-80)100(18,19)20)84-47-48-86-90(108(96-69(7)43-36-44-70(96)8)82-59-77(103(27,28)29)52-78(60-82)104(30,31)32)62-89(85-46-45-83(87)91(84)92(85)86)107(95-67(5)41-35-42-68(95)6)81-57-75(101(21,22)23)51-76(58-81)102(24,25)26/h33-62H,1-32H3
• InChIKey: MFQHJULZOCWQIS-UHFFFAOYSA-N
• XLogP: 31.31
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1432.18
LogP ≤ 5	31.31
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-butylphenyl)-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-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine (CID 176876913) is 1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butylphenyl)-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-butylphenyl)-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-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine is Cc1cccc(C)c1N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2c(C)cccc2C)c2ccc3c(N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4c(C)cccc4C)cc(N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4c(C)cccc4C)c4ccc1c2c43.

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

The InChIKey is MFQHJULZOCWQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H126N4/c1-63-37-33-38-64(2)93(63)105(79-53-71(97(9,10)11)49-72(54-79)98(12,13)14)87-61-88(106(94-65(3)39-34-40-66(94)4)80-55-73(99(15,16)17)50-74(56-80)100(18,19)20)84-47-48-86-90(108(96-69(7)43-36-44-70(96)8)82-59-77(103(27,28)29)52-78(60-82)104(30,31)32)62-89(85-46-45-83(87)91(84)92(85)86)107(95-67(5)41-35-42-68(95)6)81-57-75(101(21,22)23)51-76(58-81)102(24,25)26/h33-62H,1-32H3.

What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(3,5-ditert-butylphenyl)-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-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine has a molecular weight of 1432.18 g/mol, XLogP of 31.31, 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-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).