7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine

C68H48N2O2 — CID 122578933

About 7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine (PubChem CID 122578933) has the molecular formula C68H48N2O2 and a molecular weight of 925.14 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine.

Molecular Properties

• Compound Name: 7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine
• PubChem CID: 122578933
• Molecular Formula: C68H48N2O2
• Molecular Weight: 925.14 g/mol
• Exact Mass: 924.37
• IUPAC Name: 7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine
• SMILES: CC(C)(C)c1cc2ccc3c(N(c4ccccc4)c4cccc5c4oc4c(-c6ccccc6)cccc45)cc(N(c4ccccc4)c4cccc5c4oc4c(-c6ccccc6)cccc45)c4ccc(c1)c2c34
• InChI: InChI=1S/C68H48N2O2/c1-68(2,3)47-40-45-36-38-56-60(69(48-24-12-6-13-25-48)58-34-18-32-54-52-30-16-28-50(64(52)71-66(54)58)43-20-8-4-9-21-43)42-61(57-39-37-46(41-47)62(45)63(56)57)70(49-26-14-7-15-27-49)59-35-19-33-55-53-31-17-29-51(65(53)72-67(55)59)44-22-10-5-11-23-44/h4-42H,1-3H3
• InChIKey: HASRSUHXECYOOR-UHFFFAOYSA-N
• XLogP: 19.95
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.14
LogP ≤ 5	19.95
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 7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine?

The IUPAC name of 7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine (CID 122578933) is 7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine.

What is the SMILES notation for 7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine?

The canonical SMILES for 7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine is CC(C)(C)c1cc2ccc3c(N(c4ccccc4)c4cccc5c4oc4c(-c6ccccc6)cccc45)cc(N(c4ccccc4)c4cccc5c4oc4c(-c6ccccc6)cccc45)c4ccc(c1)c2c34.

What is the InChIKey of 7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine?

The InChIKey is HASRSUHXECYOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48N2O2/c1-68(2,3)47-40-45-36-38-56-60(69(48-24-12-6-13-25-48)58-34-18-32-54-52-30-16-28-50(64(52)71-66(54)58)43-20-8-4-9-21-43)42-61(57-39-37-46(41-47)62(45)63(56)57)70(49-26-14-7-15-27-49)59-35-19-33-55-53-31-17-29-51(65(53)72-67(55)59)44-22-10-5-11-23-44/h4-42H,1-3H3.

What are the key properties of 7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine?

7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine has a molecular weight of 925.14 g/mol, XLogP of 19.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine is sourced from PubChem (CID 122578933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).