1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene

C140H94 — CID 161370892

About 1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene

1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene (PubChem CID 161370892) has the molecular formula C140H94 and a molecular weight of 1776.29 g/mol. Its IUPAC name is 1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene.

Molecular Properties

• Compound Name: 1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene
• PubChem CID: 161370892
• Molecular Formula: C140H94
• Molecular Weight: 1776.29 g/mol
• Exact Mass: 1774.74
• IUPAC Name: 1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene
• SMILES: Cc1cccc(-c2cc(-c3cccc(C)c3)c3ccc4c(-c5cccc(C)c5)cc(-c5cccc(C)c5)c5ccc2c3c54)c1.c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccccc5)c5ccc2c3c54)cc1.c1ccc2cc(-c3cc(-c4ccc5ccccc5c4)c4ccc5c(-c6ccc7ccccc7c6)cc(-c6ccc7ccccc7c6)c6ccc3c4c65)ccc2c1
• InChI: InChI=1S/C56H34.C44H34.C40H26/c1-5-13-39-29-43(21-17-35(39)9-1)51-33-52(44-22-18-36-10-2-6-14-40(36)30-44)48-27-28-50-54(46-24-20-38-12-4-8-16-42(38)32-46)34-53(49-26-25-47(51)55(48)56(49)50)45-23-19-37-11-3-7-15-41(37)31-45;1-27-9-5-13-31(21-27)39-25-40(32-14-6-10-28(2)22-32)36-19-20-38-42(34-16-8-12-30(4)24-34)26-41(33-15-7-11-29(3)23-33)37-18-17-35(39)43(36)44(37)38;1-5-13-27(14-6-1)35-25-36(28-15-7-2-8-16-28)32-23-24-34-38(30-19-11-4-12-20-30)26-37(29-17-9-3-10-18-29)33-22-21-31(35)39(32)40(33)34/h1-34H;5-26H,1-4H3;1-26H
• InChIKey: VQLBVZPSSYGXSF-UHFFFAOYSA-N
• XLogP: 39.60
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1776.29
LogP ≤ 5	39.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene?

The IUPAC name of 1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene (CID 161370892) is 1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene.

What is the SMILES notation for 1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene?

The canonical SMILES for 1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene is Cc1cccc(-c2cc(-c3cccc(C)c3)c3ccc4c(-c5cccc(C)c5)cc(-c5cccc(C)c5)c5ccc2c3c54)c1.c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5ccccc5)c5ccc2c3c54)cc1.c1ccc2cc(-c3cc(-c4ccc5ccccc5c4)c4ccc5c(-c6ccc7ccccc7c6)cc(-c6ccc7ccccc7c6)c6ccc3c4c65)ccc2c1.

What is the InChIKey of 1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene?

The InChIKey is VQLBVZPSSYGXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34.C44H34.C40H26/c1-5-13-39-29-43(21-17-35(39)9-1)51-33-52(44-22-18-36-10-2-6-14-40(36)30-44)48-27-28-50-54(46-24-20-38-12-4-8-16-42(38)32-46)34-53(49-26-25-47(51)55(48)56(49)50)45-23-19-37-11-3-7-15-41(37)31-45;1-27-9-5-13-31(21-27)39-25-40(32-14-6-10-28(2)22-32)36-19-20-38-42(34-16-8-12-30(4)24-34)26-41(33-15-7-11-29(3)23-33)37-18-17-35(39)43(36)44(37)38;1-5-13-27(14-6-1)35-25-36(28-15-7-2-8-16-28)32-23-24-34-38(30-19-11-4-12-20-30)26-37(29-17-9-3-10-18-29)33-22-21-31(35)39(32)40(33)34/h1-34H;5-26H,1-4H3;1-26H.

What are the key properties of 1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene?

1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene has a molecular weight of 1776.29 g/mol, XLogP of 39.60, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene is sourced from PubChem (CID 161370892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).