1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine

C76H54N12 — CID 176876612

About 1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine (PubChem CID 176876612) has the molecular formula C76H54N12 and a molecular weight of 1135.35 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
• PubChem CID: 176876612
• Molecular Formula: C76H54N12
• Molecular Weight: 1135.35 g/mol
• Exact Mass: 1134.46
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
• SMILES: Cc1c(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc4cncnc4c3C)c3ccc4c(N(c5ccccc5)c5ccc6cncnc6c5C)cc(N(c5ccccc5)c5ccc6cncnc6c5C)c5ccc2c3c54)ccc2cncnc12
• InChI: InChI=1S/C76H54N12/c1-47-63(33-25-51-39-77-43-81-73(47)51)85(55-17-9-5-10-18-55)67-37-68(86(56-19-11-6-12-20-56)64-34-26-52-40-78-44-82-74(52)48(64)2)60-31-32-62-70(88(58-23-15-8-16-24-58)66-36-28-54-42-80-46-84-76(54)50(66)4)38-69(61-30-29-59(67)71(60)72(61)62)87(57-21-13-7-14-22-57)65-35-27-53-41-79-45-83-75(53)49(65)3/h5-46H,1-4H3
• InChIKey: GUTCQUFONMYCKE-UHFFFAOYSA-N
• XLogP: 19.47
• TPSA: 116.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.35
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine (CID 176876612) is 1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine.

What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?

The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine is Cc1c(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc4cncnc4c3C)c3ccc4c(N(c5ccccc5)c5ccc6cncnc6c5C)cc(N(c5ccccc5)c5ccc6cncnc6c5C)c5ccc2c3c54)ccc2cncnc12.

What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?

The InChIKey is GUTCQUFONMYCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H54N12/c1-47-63(33-25-51-39-77-43-81-73(47)51)85(55-17-9-5-10-18-55)67-37-68(86(56-19-11-6-12-20-56)64-34-26-52-40-78-44-82-74(52)48(64)2)60-31-32-62-70(88(58-23-15-8-16-24-58)66-36-28-54-42-80-46-84-76(54)50(66)4)38-69(61-30-29-59(67)71(60)72(61)62)87(57-21-13-7-14-22-57)65-35-27-53-41-79-45-83-75(53)49(65)3/h5-46H,1-4H3.

What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?

1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine has a molecular weight of 1135.35 g/mol, XLogP of 19.47, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).