6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine

C62H51IN2O2 — CID 144919348

About 6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine

6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine (PubChem CID 144919348) has the molecular formula C62H51IN2O2 and a molecular weight of 983.01 g/mol. Its IUPAC name is 6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine
• PubChem CID: 144919348
• Molecular Formula: C62H51IN2O2
• Molecular Weight: 983.01 g/mol
• Exact Mass: 982.30
• IUPAC Name: 6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine
• SMILES: Cc1ccc(C)c(N(c2ccc3ccc4c(N(c5cc(C)ccc5CI)c5cccc6c5oc5c(C(C)C)cccc56)ccc5ccc2c3c54)c2cccc3c2oc2c(C(C)C)cccc23)c1
• InChI: InChI=1S/C62H51IN2O2/c1-35(2)43-12-8-14-45-47-16-10-18-53(61(47)66-59(43)45)64(55-32-37(5)20-22-39(55)7)51-30-26-40-25-29-50-52(31-27-41-24-28-49(51)57(40)58(41)50)65(56-33-38(6)21-23-42(56)34-63)54-19-11-17-48-46-15-9-13-44(36(3)4)60(46)67-62(48)54/h8-33,35-36H,34H2,1-7H3
• InChIKey: RBJDZWFXGHTMNJ-UHFFFAOYSA-N
• XLogP: 19.43
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.01
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine?

The IUPAC name of 6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine (CID 144919348) is 6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine.

What is the SMILES notation for 6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine?

The canonical SMILES for 6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine is Cc1ccc(C)c(N(c2ccc3ccc4c(N(c5cc(C)ccc5CI)c5cccc6c5oc5c(C(C)C)cccc56)ccc5ccc2c3c54)c2cccc3c2oc2c(C(C)C)cccc23)c1.

What is the InChIKey of 6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine?

The InChIKey is RBJDZWFXGHTMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51IN2O2/c1-35(2)43-12-8-14-45-47-16-10-18-53(61(47)66-59(43)45)64(55-32-37(5)20-22-39(55)7)51-30-26-40-25-29-50-52(31-27-41-24-28-49(51)57(40)58(41)50)65(56-33-38(6)21-23-42(56)34-63)54-19-11-17-48-46-15-9-13-44(36(3)4)60(46)67-62(48)54/h8-33,35-36H,34H2,1-7H3.

What are the key properties of 6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine?

6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine has a molecular weight of 983.01 g/mol, XLogP of 19.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(2,5-dimethylphenyl)-1-N-[2-(iodomethyl)-5-methylphenyl]-1-N,6-N-bis(6-propan-2-yldibenzofuran-4-yl)pyrene-1,6-diamine is sourced from PubChem (CID 144919348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).