6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine

C68H48N2O3 — CID 90262527

About 6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine

6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine (PubChem CID 90262527) has the molecular formula C68H48N2O3 and a molecular weight of 941.14 g/mol. Its IUPAC name is 6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine.

Molecular Properties

• Compound Name: 6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine
• PubChem CID: 90262527
• Molecular Formula: C68H48N2O3
• Molecular Weight: 941.14 g/mol
• Exact Mass: 940.37
• IUPAC Name: 6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine
• SMILES: Cc1ccc(C)c(N(c2cccc3c2oc2c(-c4ccccc4)cccc23)c2c3ccccc3c(N(c3cc(C)ccc3C)c3cccc4c3oc3c(-c5ccccc5)cccc34)c3c2oc2ccccc23)c1
• InChI: InChI=1S/C68H48N2O3/c1-41-35-37-43(3)58(39-41)69(56-32-17-30-53-51-28-15-26-47(64(51)72-66(53)56)45-19-7-5-8-20-45)62-49-23-11-12-24-50(49)63(68-61(62)55-25-13-14-34-60(55)71-68)70(59-40-42(2)36-38-44(59)4)57-33-18-31-54-52-29-16-27-48(65(52)73-67(54)57)46-21-9-6-10-22-46/h5-40H,1-4H3
• InChIKey: UALBUTHZMKUHBH-UHFFFAOYSA-N
• XLogP: 20.05
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.14
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine?

The IUPAC name of 6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine (CID 90262527) is 6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine.

What is the SMILES notation for 6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine?

The canonical SMILES for 6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine is Cc1ccc(C)c(N(c2cccc3c2oc2c(-c4ccccc4)cccc23)c2c3ccccc3c(N(c3cc(C)ccc3C)c3cccc4c3oc3c(-c5ccccc5)cccc34)c3c2oc2ccccc23)c1.

What is the InChIKey of 6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine?

The InChIKey is UALBUTHZMKUHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48N2O3/c1-41-35-37-43(3)58(39-41)69(56-32-17-30-53-51-28-15-26-47(64(51)72-66(53)56)45-19-7-5-8-20-45)62-49-23-11-12-24-50(49)63(68-61(62)55-25-13-14-34-60(55)71-68)70(59-40-42(2)36-38-44(59)4)57-33-18-31-54-52-29-16-27-48(65(52)73-67(54)57)46-21-9-6-10-22-46/h5-40H,1-4H3.

What are the key properties of 6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine?

6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine has a molecular weight of 941.14 g/mol, XLogP of 20.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,11-N-bis(2,5-dimethylphenyl)-6-N,11-N-bis(6-phenyldibenzofuran-4-yl)naphtho[3,2-b][1]benzofuran-6,11-diamine is sourced from PubChem (CID 90262527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).