2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine

C68H50N2OS — CID 147831247

About 2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine

2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine (PubChem CID 147831247) has the molecular formula C68H50N2OS and a molecular weight of 943.23 g/mol. Its IUPAC name is 2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine.

Molecular Properties

• Compound Name: 2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine
• PubChem CID: 147831247
• Molecular Formula: C68H50N2OS
• Molecular Weight: 943.23 g/mol
• Exact Mass: 942.36
• IUPAC Name: 2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)oc3c5ccc(N(c6ccc7c(c6)C(C)(C)c6ccccc6-7)c6ccccc6-c6ccccc6)cc5sc43)c3ccccc3-c3ccccc3)cc21
• InChI: InChI=1S/C68H50N2OS/c1-67(2)57-27-15-11-25-51(57)53-35-31-45(39-59(53)67)69(61-29-17-13-23-49(61)43-19-7-5-8-20-43)47-33-37-55-63(41-47)71-65-56-38-34-48(42-64(56)72-66(55)65)70(62-30-18-14-24-50(62)44-21-9-6-10-22-44)46-32-36-54-52-26-12-16-28-58(52)68(3,4)60(54)40-46/h5-42H,1-4H3
• InChIKey: HRDJAZWDLHBGIL-UHFFFAOYSA-N
• XLogP: 19.69
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.23
LogP ≤ 5	19.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine?

The IUPAC name of 2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine (CID 147831247) is 2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine.

What is the SMILES notation for 2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine?

The canonical SMILES for 2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)oc3c5ccc(N(c6ccc7c(c6)C(C)(C)c6ccccc6-7)c6ccccc6-c6ccccc6)cc5sc43)c3ccccc3-c3ccccc3)cc21.

What is the InChIKey of 2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine?

The InChIKey is HRDJAZWDLHBGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50N2OS/c1-67(2)57-27-15-11-25-51(57)53-35-31-45(39-59(53)67)69(61-29-17-13-23-49(61)43-19-7-5-8-20-43)47-33-37-55-63(41-47)71-65-56-38-34-48(42-64(56)72-66(55)65)70(62-30-18-14-24-50(62)44-21-9-6-10-22-44)46-32-36-54-52-26-12-16-28-58(52)68(3,4)60(54)40-46/h5-42H,1-4H3.

What are the key properties of 2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine?

2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine has a molecular weight of 943.23 g/mol, XLogP of 19.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,7-N-bis(9,9-dimethylfluoren-2-yl)-2-N,7-N-bis(2-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzofuran-2,7-diamine is sourced from PubChem (CID 147831247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).