1-N,6-N-bis(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C76H68N2 — CID 153440265

About 1-N,6-N-bis(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 153440265) has the molecular formula C76H68N2 and a molecular weight of 1009.39 g/mol. Its IUPAC name is 1-N,6-N-bis(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 153440265
• Molecular Formula: C76H68N2
• Molecular Weight: 1009.39 g/mol
• Exact Mass: 1008.54
• IUPAC Name: 1-N,6-N-bis(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1ccc2ccc(C)c(N(c3ccc4c(c3)-c3ccccc3C4(C)C)c3cc(C(C)C)c4ccc5c(N(c6ccc7c(c6)-c6ccccc6C7(C)C)c6c(C)ccc7ccc(C)cc67)cc(C(C)C)c6ccc3c4c65)c2c1
• InChI: InChI=1S/C76H68N2/c1-43(2)59-41-69(77(73-47(7)23-27-49-25-21-45(5)37-61(49)73)51-29-35-67-63(39-51)53-17-13-15-19-65(53)75(67,9)10)57-34-32-56-60(44(3)4)42-70(58-33-31-55(59)71(57)72(56)58)78(74-48(8)24-28-50-26-22-46(6)38-62(50)74)52-30-36-68-64(40-52)54-18-14-16-20-66(54)76(68,11)12/h13-44H,1-12H3
• InChIKey: APFVQFJYPYBVSP-UHFFFAOYSA-N
• XLogP: 21.92
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.39
LogP ≤ 5	21.92
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(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 153440265) is 1-N,6-N-bis(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccc2ccc(C)c(N(c3ccc4c(c3)-c3ccccc3C4(C)C)c3cc(C(C)C)c4ccc5c(N(c6ccc7c(c6)-c6ccccc6C7(C)C)c6c(C)ccc7ccc(C)cc67)cc(C(C)C)c6ccc3c4c65)c2c1.

What is the InChIKey of 1-N,6-N-bis(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is APFVQFJYPYBVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H68N2/c1-43(2)59-41-69(77(73-47(7)23-27-49-25-21-45(5)37-61(49)73)51-29-35-67-63(39-51)53-17-13-15-19-65(53)75(67,9)10)57-34-32-56-60(44(3)4)42-70(58-33-31-55(59)71(57)72(56)58)78(74-48(8)24-28-50-26-22-46(6)38-62(50)74)52-30-36-68-64(40-52)54-18-14-16-20-66(54)76(68,11)12/h13-44H,1-12H3.

What are the key properties of 1-N,6-N-bis(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-bis(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 1009.39 g/mol, XLogP of 21.92, 8 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(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 153440265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).