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

C96H78N20 — CID 176876752

About 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,4-dimethyl-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-dimethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176876752) has the molecular formula C96H78N20 and a molecular weight of 1511.82 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-dimethyl-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-dimethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176876752
• Molecular Formula: C96H78N20
• Molecular Weight: 1511.82 g/mol
• Exact Mass: 1510.67
• IUPAC Name: 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,4-dimethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine
• SMILES: Cc1nc2ncccc2c(C)c1N(c1c(C)nc2ncccc2c1C)c1cc(N(c2c(C)nc3ncccc3c2C)c2c(C)nc3ncccc3c2C)c2ccc3c(N(c4c(C)nc5ncccc5c4C)c4c(C)nc5ncccc5c4C)cc(N(c4c(C)nc5ncccc5c4C)c4c(C)nc5ncccc5c4C)c4ccc1c2c43
• InChI: InChI=1S/C96H78N20/c1-47-63-25-17-37-97-89(63)105-55(9)81(47)113(82-48(2)64-26-18-38-98-90(64)106-56(82)10)75-45-76(114(83-49(3)65-27-19-39-99-91(65)107-57(83)11)84-50(4)66-28-20-40-100-92(66)108-58(84)12)72-35-36-74-78(116(87-53(7)69-31-23-43-103-95(69)111-61(87)15)88-54(8)70-32-24-44-104-96(70)112-62(88)16)46-77(73-34-33-71(75)79(72)80(73)74)115(85-51(5)67-29-21-41-101-93(67)109-59(85)13)86-52(6)68-30-22-42-102-94(68)110-60(86)14/h17-46H,1-16H3
• InChIKey: QEFWURCAGKTEBP-UHFFFAOYSA-N
• XLogP: 22.94
• TPSA: 219.20 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.82
LogP ≤ 5	22.94
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-dimethyl-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-dimethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine (CID 176876752) is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,4-dimethyl-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-dimethyl-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-dimethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine is Cc1nc2ncccc2c(C)c1N(c1c(C)nc2ncccc2c1C)c1cc(N(c2c(C)nc3ncccc3c2C)c2c(C)nc3ncccc3c2C)c2ccc3c(N(c4c(C)nc5ncccc5c4C)c4c(C)nc5ncccc5c4C)cc(N(c4c(C)nc5ncccc5c4C)c4c(C)nc5ncccc5c4C)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-dimethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine?

The InChIKey is QEFWURCAGKTEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H78N20/c1-47-63-25-17-37-97-89(63)105-55(9)81(47)113(82-48(2)64-26-18-38-98-90(64)106-56(82)10)75-45-76(114(83-49(3)65-27-19-39-99-91(65)107-57(83)11)84-50(4)66-28-20-40-100-92(66)108-58(84)12)72-35-36-74-78(116(87-53(7)69-31-23-43-103-95(69)111-61(87)15)88-54(8)70-32-24-44-104-96(70)112-62(88)16)46-77(73-34-33-71(75)79(72)80(73)74)115(85-51(5)67-29-21-41-101-93(67)109-59(85)13)86-52(6)68-30-22-42-102-94(68)110-60(86)14/h17-46H,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-dimethyl-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-dimethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine has a molecular weight of 1511.82 g/mol, XLogP of 22.94, 12 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-dimethyl-1,8-naphthyridin-3-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).