2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine

C77H66N2S4 — CID 90057821

About 2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine

2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine (PubChem CID 90057821) has the molecular formula C77H66N2S4 and a molecular weight of 1147.66 g/mol. Its IUPAC name is 2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine.

Molecular Properties

• Compound Name: 2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
• PubChem CID: 90057821
• Molecular Formula: C77H66N2S4
• Molecular Weight: 1147.66 g/mol
• Exact Mass: 1146.41
• IUPAC Name: 2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
• SMILES: Cc1sc(-c2ccc(N(c3ccc(-c4sc(C)c(C)c4C)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(N(c5ccc(-c6sc(C)c(C)c6C)cc5)c5ccc(-c6sc(C)c(C)c6C)cc5)ccc3-4)cc2)c(C)c1C
• InChI: InChI=1S/C77H66N2S4/c1-43-47(5)73(80-51(43)9)55-21-29-59(30-22-55)78(60-31-23-56(24-32-60)74-48(6)44(2)52(10)81-74)63-37-39-67-68-40-38-64(42-72(68)77(71(67)41-63)69-19-15-13-17-65(69)66-18-14-16-20-70(66)77)79(61-33-25-57(26-34-61)75-49(7)45(3)53(11)82-75)62-35-27-58(28-36-62)76-50(8)46(4)54(12)83-76/h13-42H,1-12H3
• InChIKey: SPFCHLASVWGJQC-UHFFFAOYSA-N
• XLogP: 23.58
• TPSA: 6.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.66
LogP ≤ 5	23.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine?

The IUPAC name of 2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine (CID 90057821) is 2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine.

What is the SMILES notation for 2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine?

The canonical SMILES for 2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine is Cc1sc(-c2ccc(N(c3ccc(-c4sc(C)c(C)c4C)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(N(c5ccc(-c6sc(C)c(C)c6C)cc5)c5ccc(-c6sc(C)c(C)c6C)cc5)ccc3-4)cc2)c(C)c1C.

What is the InChIKey of 2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine?

The InChIKey is SPFCHLASVWGJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H66N2S4/c1-43-47(5)73(80-51(43)9)55-21-29-59(30-22-55)78(60-31-23-56(24-32-60)74-48(6)44(2)52(10)81-74)63-37-39-67-68-40-38-64(42-72(68)77(71(67)41-63)69-19-15-13-17-65(69)66-18-14-16-20-70(66)77)79(61-33-25-57(26-34-61)75-49(7)45(3)53(11)82-75)62-35-27-58(28-36-62)76-50(8)46(4)54(12)83-76/h13-42H,1-12H3.

What are the key properties of 2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine?

2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine has a molecular weight of 1147.66 g/mol, XLogP of 23.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N',2-N',7-N',7-N'-tetrakis[4-(3,4,5-trimethylthiophen-2-yl)phenyl]-9,9'-spirobi[fluorene]-2',7'-diamine is sourced from PubChem (CID 90057821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).