6-N,11-N-bis(6-cyclohexyldibenzofuran-4-yl)-6-N,11-N-bis(2-methylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine

C66H56N2O3 — CID 90262543

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

6-N,11-N-bis(6-cyclohexyldibenzofuran-4-yl)-6-N,11-N-bis(2-methylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine (PubChem CID 90262543) has the molecular formula C66H56N2O3 and a molecular weight of 925.19 g/mol. Its IUPAC name is 6-N,11-N-bis(6-cyclohexyldibenzofuran-4-yl)-6-N,11-N-bis(2-methylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine.

Molecular Properties

• Compound Name: 6-N,11-N-bis(6-cyclohexyldibenzofuran-4-yl)-6-N,11-N-bis(2-methylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine
• PubChem CID: 90262543
• Molecular Formula: C66H56N2O3
• Molecular Weight: 925.19 g/mol
• Exact Mass: 924.43
• IUPAC Name: 6-N,11-N-bis(6-cyclohexyldibenzofuran-4-yl)-6-N,11-N-bis(2-methylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine
• SMILES: Cc1ccccc1N(c1cccc2c1oc1c(C3CCCCC3)cccc12)c1c2ccccc2c(N(c2ccccc2C)c2cccc3c2oc2c(C4CCCCC4)cccc23)c2c1oc1ccccc12
• InChI: InChI=1S/C66H56N2O3/c1-41-21-9-14-36-54(41)67(56-38-19-34-51-49-32-17-30-45(62(49)70-64(51)56)43-23-5-3-6-24-43)60-47-27-11-12-28-48(47)61(66-59(60)53-29-13-16-40-58(53)69-66)68(55-37-15-10-22-42(55)2)57-39-20-35-52-50-33-18-31-46(63(50)71-65(52)57)44-25-7-4-8-26-44/h9-22,27-40,43-44H,3-8,23-26H2,1-2H3
• InChIKey: BZINXEKIXLNOKS-UHFFFAOYSA-N
• XLogP: 20.19
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.19
LogP ≤ 5	20.19
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(6-cyclohexyldibenzofuran-4-yl)-6-N,11-N-bis(2-methylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine?

The IUPAC name of 6-N,11-N-bis(6-cyclohexyldibenzofuran-4-yl)-6-N,11-N-bis(2-methylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine (CID 90262543) is 6-N,11-N-bis(6-cyclohexyldibenzofuran-4-yl)-6-N,11-N-bis(2-methylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine.

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

The canonical SMILES for 6-N,11-N-bis(6-cyclohexyldibenzofuran-4-yl)-6-N,11-N-bis(2-methylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine is Cc1ccccc1N(c1cccc2c1oc1c(C3CCCCC3)cccc12)c1c2ccccc2c(N(c2ccccc2C)c2cccc3c2oc2c(C4CCCCC4)cccc23)c2c1oc1ccccc12.

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

The InChIKey is BZINXEKIXLNOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H56N2O3/c1-41-21-9-14-36-54(41)67(56-38-19-34-51-49-32-17-30-45(62(49)70-64(51)56)43-23-5-3-6-24-43)60-47-27-11-12-28-48(47)61(66-59(60)53-29-13-16-40-58(53)69-66)68(55-37-15-10-22-42(55)2)57-39-20-35-52-50-33-18-31-46(63(50)71-65(52)57)44-25-7-4-8-26-44/h9-22,27-40,43-44H,3-8,23-26H2,1-2H3.

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

6-N,11-N-bis(6-cyclohexyldibenzofuran-4-yl)-6-N,11-N-bis(2-methylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine has a molecular weight of 925.19 g/mol, XLogP of 20.19, 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(6-cyclohexyldibenzofuran-4-yl)-6-N,11-N-bis(2-methylphenyl)naphtho[3,2-b][1]benzofuran-6,11-diamine is sourced from PubChem (CID 90262543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).