5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine

C63H41N3OS — CID 122551957

About 5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine

5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine (PubChem CID 122551957) has the molecular formula C63H41N3OS and a molecular weight of 888.11 g/mol. Its IUPAC name is 5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine
• PubChem CID: 122551957
• Molecular Formula: C63H41N3OS
• Molecular Weight: 888.11 g/mol
• Exact Mass: 887.30
• IUPAC Name: 5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc(-c3cc4cc(-c5cccc6oc7c8ccccc8ccc7c56)ccc4s3)cc(N(c3ccccc3)c3ccc(-c4ccccn4)c4ccccc34)c2)cc1
• InChI: InChI=1S/C63H41N3OS/c1-4-18-46(19-5-1)65(47-20-6-2-7-21-47)49-38-45(39-50(41-49)66(48-22-8-3-9-23-48)58-34-33-54(57-28-14-15-36-64-57)53-25-12-13-26-55(53)58)61-40-44-37-43(31-35-60(44)68-61)51-27-16-29-59-62(51)56-32-30-42-17-10-11-24-52(42)63(56)67-59/h1-41H
• InChIKey: JKHHOWFWGOZHOO-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 32.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.11
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine?

The IUPAC name of 5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine (CID 122551957) is 5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine.

What is the SMILES notation for 5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine?

The canonical SMILES for 5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cc(-c3cc4cc(-c5cccc6oc7c8ccccc8ccc7c56)ccc4s3)cc(N(c3ccccc3)c3ccc(-c4ccccn4)c4ccccc34)c2)cc1.

What is the InChIKey of 5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine?

The InChIKey is JKHHOWFWGOZHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N3OS/c1-4-18-46(19-5-1)65(47-20-6-2-7-21-47)49-38-45(39-50(41-49)66(48-22-8-3-9-23-48)58-34-33-54(57-28-14-15-36-64-57)53-25-12-13-26-55(53)58)61-40-44-37-43(31-35-60(44)68-61)51-27-16-29-59-62(51)56-32-30-42-17-10-11-24-52(42)63(56)67-59/h1-41H.

What are the key properties of 5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine?

5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine has a molecular weight of 888.11 g/mol, XLogP of 18.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-naphtho[1,2-b][1]benzofuran-7-yl-1-benzothiophen-2-yl)-1-N,1-N,3-N-triphenyl-3-N-(4-pyridin-2-ylnaphthalen-1-yl)benzene-1,3-diamine is sourced from PubChem (CID 122551957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).