1-N,3-N,6-N,8-N-tetrakis(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine

C104H78F4N8 — CID 176876728

About 1-N,3-N,6-N,8-N-tetrakis(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine (PubChem CID 176876728) has the molecular formula C104H78F4N8 and a molecular weight of 1515.82 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,3-N,6-N,8-N-tetrakis(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176876728
• Molecular Formula: C104H78F4N8
• Molecular Weight: 1515.82 g/mol
• Exact Mass: 1514.63
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine
• SMILES: Cc1cc2ccn(-c3ccccc3)c2c(C)c1N(c1ccc(F)cc1)c1cc(N(c2ccc(F)cc2)c2c(C)cc3ccn(-c4ccccc4)c3c2C)c2ccc3c(N(c4ccc(F)cc4)c4c(C)cc5ccn(-c6ccccc6)c5c4C)cc(N(c4ccc(F)cc4)c4c(C)cc5ccn(-c6ccccc6)c5c4C)c4ccc1c2c43
• InChI: InChI=1S/C104H78F4N8/c1-63-57-71-49-53-109(79-21-13-9-14-22-79)101(71)67(5)97(63)113(83-37-29-75(105)30-38-83)91-61-92(114(84-39-31-76(106)32-40-84)98-64(2)58-72-50-54-110(102(72)68(98)6)80-23-15-10-16-24-80)88-47-48-90-94(116(86-43-35-78(108)36-44-86)100-66(4)60-74-52-56-112(104(74)70(100)8)82-27-19-12-20-28-82)62-93(89-46-45-87(91)95(88)96(89)90)115(85-41-33-77(107)34-42-85)99-65(3)59-73-51-55-111(103(73)69(99)7)81-25-17-11-18-26-81/h9-62H,1-8H3
• InChIKey: TULBSCCJSZKWHQ-UHFFFAOYSA-N
• XLogP: 29.26
• TPSA: 32.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1515.82
LogP ≤ 5	29.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine (CID 176876728) is 1-N,3-N,6-N,8-N-tetrakis(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine.

What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine?

The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine is Cc1cc2ccn(-c3ccccc3)c2c(C)c1N(c1ccc(F)cc1)c1cc(N(c2ccc(F)cc2)c2c(C)cc3ccn(-c4ccccc4)c3c2C)c2ccc3c(N(c4ccc(F)cc4)c4c(C)cc5ccn(-c6ccccc6)c5c4C)cc(N(c4ccc(F)cc4)c4c(C)cc5ccn(-c6ccccc6)c5c4C)c4ccc1c2c43.

What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine?

The InChIKey is TULBSCCJSZKWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H78F4N8/c1-63-57-71-49-53-109(79-21-13-9-14-22-79)101(71)67(5)97(63)113(83-37-29-75(105)30-38-83)91-61-92(114(84-39-31-76(106)32-40-84)98-64(2)58-72-50-54-110(102(72)68(98)6)80-23-15-10-16-24-80)88-47-48-90-94(116(86-43-35-78(108)36-44-86)100-66(4)60-74-52-56-112(104(74)70(100)8)82-27-19-12-20-28-82)62-93(89-46-45-87(91)95(88)96(89)90)115(85-41-33-77(107)34-42-85)99-65(3)59-73-51-55-111(103(73)69(99)7)81-25-17-11-18-26-81/h9-62H,1-8H3.

What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine?

1-N,3-N,6-N,8-N-tetrakis(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine has a molecular weight of 1515.82 g/mol, XLogP of 29.26, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N,6-N,8-N-tetrakis(5,7-dimethyl-1-phenylindol-6-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).