1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,4-diethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine

C112H110N20 — CID 176876833

About 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,4-diethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,4-diethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176876833) 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(2,4-diethyl-1,8-naphthyridin-3-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(2,4-diethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176876833
• 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(2,4-diethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine
• SMILES: CCc1nc2ncccc2c(CC)c1N(c1c(CC)nc2ncccc2c1CC)c1cc(N(c2c(CC)nc3ncccc3c2CC)c2c(CC)nc3ncccc3c2CC)c2ccc3c(N(c4c(CC)nc5ncccc5c4CC)c4c(CC)nc5ncccc5c4CC)cc(N(c4c(CC)nc5ncccc5c4CC)c4c(CC)nc5ncccc5c4CC)c4ccc1c2c43
• InChI: InChI=1S/C112H110N20/c1-17-63-71-41-33-53-113-105(71)121-83(25-9)97(63)129(98-64(18-2)72-42-34-54-114-106(72)122-84(98)26-10)91-61-92(130(99-65(19-3)73-43-35-55-115-107(73)123-85(99)27-11)100-66(20-4)74-44-36-56-116-108(74)124-86(100)28-12)80-51-52-82-94(132(103-69(23-7)77-47-39-59-119-111(77)127-89(103)31-15)104-70(24-8)78-48-40-60-120-112(78)128-90(104)32-16)62-93(81-50-49-79(91)95(80)96(81)82)131(101-67(21-5)75-45-37-57-117-109(75)125-87(101)29-13)102-68(22-6)76-46-38-58-118-110(76)126-88(102)30-14/h33-62H,17-32H2,1-16H3
• InChIKey: MWVIBMHZPZTJGR-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(2,4-diethyl-1,8-naphthyridin-3-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(2,4-diethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine (CID 176876833) is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,4-diethyl-1,8-naphthyridin-3-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(2,4-diethyl-1,8-naphthyridin-3-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(2,4-diethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine is CCc1nc2ncccc2c(CC)c1N(c1c(CC)nc2ncccc2c1CC)c1cc(N(c2c(CC)nc3ncccc3c2CC)c2c(CC)nc3ncccc3c2CC)c2ccc3c(N(c4c(CC)nc5ncccc5c4CC)c4c(CC)nc5ncccc5c4CC)cc(N(c4c(CC)nc5ncccc5c4CC)c4c(CC)nc5ncccc5c4CC)c4ccc1c2c43.

What is the InChIKey of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,4-diethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine?

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

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,4-diethyl-1,8-naphthyridin-3-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(2,4-diethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).