1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine

C84H56N2 — CID 170152963

About 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine

1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine (PubChem CID 170152963) has the molecular formula C84H56N2 and a molecular weight of 1093.39 g/mol. Its IUPAC name is 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
• PubChem CID: 170152963
• Molecular Formula: C84H56N2
• Molecular Weight: 1093.39 g/mol
• Exact Mass: 1092.44
• IUPAC Name: 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
• SMILES: c1cc(N(c2ccc(-c3ccc4c(c3)CC4)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(N(c2ccc(-c3ccc4c(c3)CC4)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1
• InChI: InChI=1S/C84H56N2/c1-7-22-75-67(16-1)68-17-2-8-23-76(68)83(75)79-26-11-5-20-71(79)73-46-44-65(51-81(73)83)85(61-40-36-55(37-41-61)59-34-30-53-28-32-57(53)48-59)63-14-13-15-64(50-63)86(62-42-38-56(39-43-62)60-35-31-54-29-33-58(54)49-60)66-45-47-74-72-21-6-12-27-80(72)84(82(74)52-66)77-24-9-3-18-69(77)70-19-4-10-25-78(70)84/h1-27,30-31,34-52H,28-29,32-33H2
• InChIKey: HUEVAUSUADRDTM-UHFFFAOYSA-N
• XLogP: 20.84
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.39
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?

The IUPAC name of 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine (CID 170152963) is 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine is c1cc(N(c2ccc(-c3ccc4c(c3)CC4)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(N(c2ccc(-c3ccc4c(c3)CC4)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1.

What is the InChIKey of 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?

The InChIKey is HUEVAUSUADRDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56N2/c1-7-22-75-67(16-1)68-17-2-8-23-76(68)83(75)79-26-11-5-20-71(79)73-46-44-65(51-81(73)83)85(61-40-36-55(37-41-61)59-34-30-53-28-32-57(53)48-59)63-14-13-15-64(50-63)86(62-42-38-56(39-43-62)60-35-31-54-29-33-58(54)49-60)66-45-47-74-72-21-6-12-27-80(72)84(82(74)52-66)77-24-9-3-18-69(77)70-19-4-10-25-78(70)84/h1-27,30-31,34-52H,28-29,32-33H2.

What are the key properties of 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?

1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine has a molecular weight of 1093.39 g/mol, XLogP of 20.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-1-N,3-N-bis(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 170152963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).