1-N,3-N,6-N,8-N-tetrakis(3-methyl-1,5-naphthyridin-4-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine

C76H54N12 — CID 176876488

About 1-N,3-N,6-N,8-N-tetrakis(3-methyl-1,5-naphthyridin-4-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(3-methyl-1,5-naphthyridin-4-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine (PubChem CID 176876488) 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(3-methyl-1,5-naphthyridin-4-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(3-methyl-1,5-naphthyridin-4-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
• PubChem CID: 176876488
• Molecular Formula: C76H54N12
• Molecular Weight: 1135.35 g/mol
• Exact Mass: 1134.46
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis(3-methyl-1,5-naphthyridin-4-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
• SMILES: Cc1cnc2cccnc2c1N(c1ccccc1)c1cc(N(c2ccccc2)c2c(C)cnc3cccnc23)c2ccc3c(N(c4ccccc4)c4c(C)cnc5cccnc45)cc(N(c4ccccc4)c4c(C)cnc5cccnc45)c4ccc1c2c43
• InChI: InChI=1S/C76H54N12/c1-47-43-81-59-29-17-37-77-69(59)73(47)85(51-21-9-5-10-22-51)63-41-64(86(52-23-11-6-12-24-52)74-48(2)44-82-60-30-18-38-78-70(60)74)56-35-36-58-66(88(54-27-15-8-16-28-54)76-50(4)46-84-62-32-20-40-80-72(62)76)42-65(57-34-33-55(63)67(56)68(57)58)87(53-25-13-7-14-26-53)75-49(3)45-83-61-31-19-39-79-71(61)75/h5-46H,1-4H3
• InChIKey: NKVBLJWDIIXRJW-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(3-methyl-1,5-naphthyridin-4-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(3-methyl-1,5-naphthyridin-4-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine (CID 176876488) is 1-N,3-N,6-N,8-N-tetrakis(3-methyl-1,5-naphthyridin-4-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(3-methyl-1,5-naphthyridin-4-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(3-methyl-1,5-naphthyridin-4-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine is Cc1cnc2cccnc2c1N(c1ccccc1)c1cc(N(c2ccccc2)c2c(C)cnc3cccnc23)c2ccc3c(N(c4ccccc4)c4c(C)cnc5cccnc45)cc(N(c4ccccc4)c4c(C)cnc5cccnc45)c4ccc1c2c43.

What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(3-methyl-1,5-naphthyridin-4-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?

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

What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(3-methyl-1,5-naphthyridin-4-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?

1-N,3-N,6-N,8-N-tetrakis(3-methyl-1,5-naphthyridin-4-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(3-methyl-1,5-naphthyridin-4-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).