1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine

C68H72N2S2 — CID 145044695

About 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 145044695) has the molecular formula C68H72N2S2 and a molecular weight of 981.47 g/mol. Its IUPAC name is 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 145044695
• Molecular Formula: C68H72N2S2
• Molecular Weight: 981.47 g/mol
• Exact Mass: 980.51
• IUPAC Name: 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1ccc(N(c2cc(-c3ccccc3)c(S(C)(C)C)cc2C)c2cc(C(C)C)c3ccc4c(N(c5ccc(C)cc5)c5cc(-c6ccccc6)c(S(C)(C)C)cc5C)cc(C(C)C)c5ccc2c3c54)cc1
• InChI: InChI=1S/C68H72N2S2/c1-43(2)57-39-63(69(51-29-25-45(5)26-30-51)61-41-59(49-21-17-15-18-22-49)65(37-47(61)7)71(9,10)11)55-36-34-54-58(44(3)4)40-64(56-35-33-53(57)67(55)68(54)56)70(52-31-27-46(6)28-32-52)62-42-60(50-23-19-16-20-24-50)66(38-48(62)8)72(12,13)14/h15-44H,1-14H3
• InChIKey: CVVCXJCZPZMJGT-UHFFFAOYSA-N
• XLogP: 20.44
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.47
LogP ≤ 5	20.44
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 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 145044695) is 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccc(N(c2cc(-c3ccccc3)c(S(C)(C)C)cc2C)c2cc(C(C)C)c3ccc4c(N(c5ccc(C)cc5)c5cc(-c6ccccc6)c(S(C)(C)C)cc5C)cc(C(C)C)c5ccc2c3c54)cc1.

What is the InChIKey of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is CVVCXJCZPZMJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72N2S2/c1-43(2)57-39-63(69(51-29-25-45(5)26-30-51)61-41-59(49-21-17-15-18-22-49)65(37-47(61)7)71(9,10)11)55-36-34-54-58(44(3)4)40-64(56-35-33-53(57)67(55)68(54)56)70(52-31-27-46(6)28-32-52)62-42-60(50-23-19-16-20-24-50)66(38-48(62)8)72(12,13)14/h15-44H,1-14H3.

What are the key properties of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 981.47 g/mol, XLogP of 20.44, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 145044695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).