5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene

C105H98 — CID 91269159

About 5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene

5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene (PubChem CID 91269159) has the molecular formula C105H98 and a molecular weight of 1359.94 g/mol. Its IUPAC name is 5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene.

Molecular Properties

• Compound Name: 5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene
• PubChem CID: 91269159
• Molecular Formula: C105H98
• Molecular Weight: 1359.94 g/mol
• Exact Mass: 1358.77
• IUPAC Name: 5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene
• SMILES: CC(C)(C)c1ccc(-c2c3ccccc3c(-c3ccc(C(C)(C)C)cc3)c3cc4ccccc4cc23)cc1.Cc1ccc2c(-c3ccc(C(C)(C)C)cc3)c3c(-c4ccc(-c5ccccc5)cc4)c4cc(C(C)(C)C)ccc4c(-c4ccc(C(C)(C)C)cc4)c3c(-c3ccc(-c4ccccc4)cc3)c2c1
• InChI: InChI=1S/C67H62.C38H36/c1-43-21-39-55-57(41-43)61(48-26-22-46(23-27-48)44-17-13-11-14-18-44)63-60(51-32-36-53(37-33-51)66(5,6)7)56-40-38-54(67(8,9)10)42-58(56)62(49-28-24-47(25-29-49)45-19-15-12-16-20-45)64(63)59(55)50-30-34-52(35-31-50)65(2,3)4;1-37(2,3)29-19-15-25(16-20-29)35-31-13-9-10-14-32(31)36(26-17-21-30(22-18-26)38(4,5)6)34-24-28-12-8-7-11-27(28)23-33(34)35/h11-42H,1-10H3;7-24H,1-6H3
• InChIKey: GVUCJAJQECDGFJ-UHFFFAOYSA-N
• XLogP: 30.42
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.94
LogP ≤ 5	30.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene?

The IUPAC name of 5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene (CID 91269159) is 5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene.

What is the SMILES notation for 5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene?

The canonical SMILES for 5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene is CC(C)(C)c1ccc(-c2c3ccccc3c(-c3ccc(C(C)(C)C)cc3)c3cc4ccccc4cc23)cc1.Cc1ccc2c(-c3ccc(C(C)(C)C)cc3)c3c(-c4ccc(-c5ccccc5)cc4)c4cc(C(C)(C)C)ccc4c(-c4ccc(C(C)(C)C)cc4)c3c(-c3ccc(-c4ccccc4)cc3)c2c1.

What is the InChIKey of 5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene?

The InChIKey is GVUCJAJQECDGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H62.C38H36/c1-43-21-39-55-57(41-43)61(48-26-22-46(23-27-48)44-17-13-11-14-18-44)63-60(51-32-36-53(37-33-51)66(5,6)7)56-40-38-54(67(8,9)10)42-58(56)62(49-28-24-47(25-29-49)45-19-15-12-16-20-45)64(63)59(55)50-30-34-52(35-31-50)65(2,3)4;1-37(2,3)29-19-15-25(16-20-29)35-31-13-9-10-14-32(31)36(26-17-21-30(22-18-26)38(4,5)6)34-24-28-12-8-7-11-27(28)23-33(34)35/h11-42H,1-10H3;7-24H,1-6H3.

What are the key properties of 5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene?

5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene has a molecular weight of 1359.94 g/mol, XLogP of 30.42, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene is sourced from PubChem (CID 91269159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).