3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine

C61H50N2O3 — CID 139574656

About 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine

3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine (PubChem CID 139574656) has the molecular formula C61H50N2O3 and a molecular weight of 859.08 g/mol. Its IUPAC name is 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine.

Molecular Properties

• Compound Name: 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine
• PubChem CID: 139574656
• Molecular Formula: C61H50N2O3
• Molecular Weight: 859.08 g/mol
• Exact Mass: 858.38
• IUPAC Name: 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine
• SMILES: Cc1c(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)oc2ccccc23)ccc2c1oc1cc3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5c(c4)oc4ccccc45)ccc3cc12
• InChI: InChI=1S/C61H50N2O3/c1-37-53(63(43-24-19-41(20-25-43)61(5,6)7)46-27-29-50-48-13-9-11-15-55(48)65-58(50)36-46)31-30-51-52-33-38-16-21-44(32-39(38)34-56(52)66-59(37)51)62(42-22-17-40(18-23-42)60(2,3)4)45-26-28-49-47-12-8-10-14-54(47)64-57(49)35-45/h8-36H,1-7H3
• InChIKey: GOAJCVMWWOBAPP-UHFFFAOYSA-N
• XLogP: 18.38
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.08
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine?

The IUPAC name of 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine (CID 139574656) is 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine.

What is the SMILES notation for 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine?

The canonical SMILES for 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine is Cc1c(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)oc2ccccc23)ccc2c1oc1cc3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5c(c4)oc4ccccc45)ccc3cc12.

What is the InChIKey of 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine?

The InChIKey is GOAJCVMWWOBAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50N2O3/c1-37-53(63(43-24-19-41(20-25-43)61(5,6)7)46-27-29-50-48-13-9-11-15-55(48)65-58(50)36-46)31-30-51-52-33-38-16-21-44(32-39(38)34-56(52)66-59(37)51)62(42-22-17-40(18-23-42)60(2,3)4)45-26-28-49-47-12-8-10-14-54(47)64-57(49)35-45/h8-36H,1-7H3.

What are the key properties of 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine?

3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine has a molecular weight of 859.08 g/mol, XLogP of 18.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,8-N-bis(4-tert-butylphenyl)-3-N,8-N-di(dibenzofuran-3-yl)-4-methylnaphtho[3,2-b][1]benzofuran-3,8-diamine is sourced from PubChem (CID 139574656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).