6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine

C57H42N2O2 — CID 144918985

About 6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine

6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine (PubChem CID 144918985) has the molecular formula C57H42N2O2 and a molecular weight of 786.98 g/mol. Its IUPAC name is 6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine
• PubChem CID: 144918985
• Molecular Formula: C57H42N2O2
• Molecular Weight: 786.98 g/mol
• Exact Mass: 786.32
• IUPAC Name: 6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine
• SMILES: CC1=CC=CC(N(c2ccc3ccc4c(N(c5ccc(C)cc5)c5cccc6c5oc5c(C)cccc56)ccc5ccc2c3c54)c2cccc3c2oc2c(C)cccc23)C=C1
• InChI: InChI=1S/C57H42N2O2/c1-34-10-5-13-40(27-20-34)58(50-18-8-16-44-42-14-6-11-36(3)54(42)60-56(44)50)48-32-25-38-24-31-47-49(33-26-39-23-30-46(48)52(38)53(39)47)59(41-28-21-35(2)22-29-41)51-19-9-17-45-43-15-7-12-37(4)55(43)61-57(45)51/h5-33,40H,1-4H3
• InChIKey: QHCZFPGPGVYTCI-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.98
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine?

The IUPAC name of 6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine (CID 144918985) is 6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine is CC1=CC=CC(N(c2ccc3ccc4c(N(c5ccc(C)cc5)c5cccc6c5oc5c(C)cccc56)ccc5ccc2c3c54)c2cccc3c2oc2c(C)cccc23)C=C1.

What is the InChIKey of 6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine?

The InChIKey is QHCZFPGPGVYTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2O2/c1-34-10-5-13-40(27-20-34)58(50-18-8-16-44-42-14-6-11-36(3)54(42)60-56(44)50)48-32-25-38-24-31-47-49(33-26-39-23-30-46(48)52(38)53(39)47)59(41-28-21-35(2)22-29-41)51-19-9-17-45-43-15-7-12-37(4)55(43)61-57(45)51/h5-33,40H,1-4H3.

What are the key properties of 6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine?

6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine has a molecular weight of 786.98 g/mol, XLogP of 16.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-methylcyclohepta-2,4,6-trien-1-yl)-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N-(4-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 144918985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).