7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine

C72H72N2 — CID 129062898

About 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine (PubChem CID 129062898) has the molecular formula C72H72N2 and a molecular weight of 965.38 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine.

Molecular Properties

• Compound Name: 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine
• PubChem CID: 129062898
• Molecular Formula: C72H72N2
• Molecular Weight: 965.38 g/mol
• Exact Mass: 964.57
• IUPAC Name: 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine
• SMILES: Cc1ccc(-c2ccccc2)c(C)c1N(c1cccc(C2CCCCC2)c1)c1cc(N(c2cccc(C3CCCCC3)c2)c2c(C)ccc(-c3ccccc3)c2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
• InChI: InChI=1S/C72H72N2/c1-47-34-38-62(53-26-16-10-17-27-53)49(3)70(47)73(60-32-20-30-55(44-60)51-22-12-8-13-23-51)66-46-67(65-41-37-58-43-59(72(5,6)7)42-57-36-40-64(66)69(65)68(57)58)74(61-33-21-31-56(45-61)52-24-14-9-15-25-52)71-48(2)35-39-63(50(71)4)54-28-18-11-19-29-54/h10-11,16-21,26-46,51-52H,8-9,12-15,22-25H2,1-7H3
• InChIKey: KAINCGMXLBQBDN-UHFFFAOYSA-N
• XLogP: 21.48
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.38
LogP ≤ 5	21.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine?

The IUPAC name of 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine (CID 129062898) is 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine.

What is the SMILES notation for 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine?

The canonical SMILES for 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine is Cc1ccc(-c2ccccc2)c(C)c1N(c1cccc(C2CCCCC2)c1)c1cc(N(c2cccc(C3CCCCC3)c2)c2c(C)ccc(-c3ccccc3)c2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.

What is the InChIKey of 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine?

The InChIKey is KAINCGMXLBQBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72N2/c1-47-34-38-62(53-26-16-10-17-27-53)49(3)70(47)73(60-32-20-30-55(44-60)51-22-12-8-13-23-51)66-46-67(65-41-37-58-43-59(72(5,6)7)42-57-36-40-64(66)69(65)68(57)58)74(61-33-21-31-56(45-61)52-24-14-9-15-25-52)71-48(2)35-39-63(50(71)4)54-28-18-11-19-29-54/h10-11,16-21,26-46,51-52H,8-9,12-15,22-25H2,1-7H3.

What are the key properties of 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine?

7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine has a molecular weight of 965.38 g/mol, XLogP of 21.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 129062898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).