1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine

C112H110N20 — CID 176876426

About 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176876426) has the molecular formula C112H110N20 and a molecular weight of 1736.25 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176876426
• Molecular Formula: C112H110N20
• Molecular Weight: 1736.25 g/mol
• Exact Mass: 1734.92
• IUPAC Name: 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine
• SMILES: CCc1cc2nccnc2c(CC)c1N(c1c(CC)cc2nccnc2c1CC)c1cc(N(c2c(CC)cc3nccnc3c2CC)c2c(CC)cc3nccnc3c2CC)c2ccc3c(N(c4c(CC)cc5nccnc5c4CC)c4c(CC)cc5nccnc5c4CC)cc(N(c4c(CC)cc5nccnc5c4CC)c4c(CC)cc5nccnc5c4CC)c4ccc1c2c43
• InChI: InChI=1S/C112H110N20/c1-17-63-53-83-97(121-45-37-113-83)71(25-9)105(63)129(106-64(18-2)54-84-98(72(106)26-10)122-46-38-114-84)91-61-92(130(107-65(19-3)55-85-99(73(107)27-11)123-47-39-115-85)108-66(20-4)56-86-100(74(108)28-12)124-48-40-116-86)80-35-36-82-94(132(111-69(23-7)59-89-103(77(111)31-15)127-51-43-119-89)112-70(24-8)60-90-104(78(112)32-16)128-52-44-120-90)62-93(81-34-33-79(91)95(80)96(81)82)131(109-67(21-5)57-87-101(75(109)29-13)125-49-41-117-87)110-68(22-6)58-88-102(76(110)30-14)126-50-42-118-88/h33-62H,17-32H2,1-16H3
• InChIKey: ZHCSZEHRRINJBV-UHFFFAOYSA-N
• XLogP: 27.01
• TPSA: 219.20 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1736.25
LogP ≤ 5	27.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine (CID 176876426) is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine.

What is the SMILES notation for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine?

The canonical SMILES for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine is CCc1cc2nccnc2c(CC)c1N(c1c(CC)cc2nccnc2c1CC)c1cc(N(c2c(CC)cc3nccnc3c2CC)c2c(CC)cc3nccnc3c2CC)c2ccc3c(N(c4c(CC)cc5nccnc5c4CC)c4c(CC)cc5nccnc5c4CC)cc(N(c4c(CC)cc5nccnc5c4CC)c4c(CC)cc5nccnc5c4CC)c4ccc1c2c43.

What is the InChIKey of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine?

The InChIKey is ZHCSZEHRRINJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H110N20/c1-17-63-53-83-97(121-45-37-113-83)71(25-9)105(63)129(106-64(18-2)54-84-98(72(106)26-10)122-46-38-114-84)91-61-92(130(107-65(19-3)55-85-99(73(107)27-11)123-47-39-115-85)108-66(20-4)56-86-100(74(108)28-12)124-48-40-116-86)80-35-36-82-94(132(111-69(23-7)59-89-103(77(111)31-15)127-51-43-119-89)112-70(24-8)60-90-104(78(112)32-16)128-52-44-120-90)62-93(81-34-33-79(91)95(80)96(81)82)131(109-67(21-5)57-87-101(75(109)29-13)125-49-41-117-87)110-68(22-6)58-88-102(76(110)30-14)126-50-42-118-88/h33-62H,17-32H2,1-16H3.

What are the key properties of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine?

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine has a molecular weight of 1736.25 g/mol, XLogP of 27.01, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(5,7-diethylquinoxalin-6-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).