1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

C80H56N2O2 — CID 118944405

About 1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (PubChem CID 118944405) has the molecular formula C80H56N2O2 and a molecular weight of 1077.34 g/mol. Its IUPAC name is 1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
• PubChem CID: 118944405
• Molecular Formula: C80H56N2O2
• Molecular Weight: 1077.34 g/mol
• Exact Mass: 1076.43
• IUPAC Name: 1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
• SMILES: c1ccc(-c2cc3ccccc3c3c2oc2c(N(c4cccc5c4CCCC5)c4ccc5ccc6c(N(c7cccc8c7CCCC8)c7cccc8c7oc7c(-c9ccccc9)cc9ccccc9c78)ccc7ccc4c5c76)cccc23)cc1
• InChI: InChI=1S/C80H56N2O2/c1-3-19-51(20-4-1)65-47-55-25-9-13-31-59(55)75-63-33-17-37-71(77(63)83-79(65)75)81(67-35-15-27-49-23-7-11-29-57(49)67)69-45-41-53-40-44-62-70(46-42-54-39-43-61(69)73(53)74(54)62)82(68-36-16-28-50-24-8-12-30-58(50)68)72-38-18-34-64-76-60-32-14-10-26-56(60)48-66(80(76)84-78(64)72)52-21-5-2-6-22-52/h1-6,9-10,13-22,25-28,31-48H,7-8,11-12,23-24,29-30H2
• InChIKey: XTIOVZCTALPYTC-UHFFFAOYSA-N
• XLogP: 22.72
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.34
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (CID 118944405) is 1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is c1ccc(-c2cc3ccccc3c3c2oc2c(N(c4cccc5c4CCCC5)c4ccc5ccc6c(N(c7cccc8c7CCCC8)c7cccc8c7oc7c(-c9ccccc9)cc9ccccc9c78)ccc7ccc4c5c76)cccc23)cc1.

What is the InChIKey of 1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?

The InChIKey is XTIOVZCTALPYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H56N2O2/c1-3-19-51(20-4-1)65-47-55-25-9-13-31-59(55)75-63-33-17-37-71(77(63)83-79(65)75)81(67-35-15-27-49-23-7-11-29-57(49)67)69-45-41-53-40-44-62-70(46-42-54-39-43-61(69)73(53)74(54)62)82(68-36-16-28-50-24-8-12-30-58(50)68)72-38-18-34-64-76-60-32-14-10-26-56(60)48-66(80(76)84-78(64)72)52-21-5-2-6-22-52/h1-6,9-10,13-22,25-28,31-48H,7-8,11-12,23-24,29-30H2.

What are the key properties of 1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?

1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine has a molecular weight of 1077.34 g/mol, XLogP of 22.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 118944405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).