1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine

C61H39N3O — CID 155483623

About 1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine

1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine (PubChem CID 155483623) has the molecular formula C61H39N3O and a molecular weight of 830.00 g/mol. Its IUPAC name is 1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine
• PubChem CID: 155483623
• Molecular Formula: C61H39N3O
• Molecular Weight: 830.00 g/mol
• Exact Mass: 829.31
• IUPAC Name: 1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine
• SMILES: c1ccc(N(c2ccc3c(c2)-n2c4ccccc4c4cccc(c42)C32c3ccccc3-c3ccccc32)c2cc(N(c3ccccc3)c3ccccc3)c3c(c2)oc2ccccc23)cc1
• InChI: InChI=1S/C61H39N3O/c1-4-19-40(20-5-1)62(44-38-56(59-49-28-13-17-34-57(49)65-58(59)39-44)63(41-21-6-2-7-22-41)42-23-8-3-9-24-42)43-35-36-52-55(37-43)64-54-33-16-12-27-47(54)48-29-18-32-53(60(48)64)61(52)50-30-14-10-25-45(50)46-26-11-15-31-51(46)61/h1-39H
• InChIKey: XDWGTJZSRMLDEW-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.00
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine?

The IUPAC name of 1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine (CID 155483623) is 1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine.

What is the SMILES notation for 1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine?

The canonical SMILES for 1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine is c1ccc(N(c2ccc3c(c2)-n2c4ccccc4c4cccc(c42)C32c3ccccc3-c3ccccc32)c2cc(N(c3ccccc3)c3ccccc3)c3c(c2)oc2ccccc23)cc1.

What is the InChIKey of 1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine?

The InChIKey is XDWGTJZSRMLDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N3O/c1-4-19-40(20-5-1)62(44-38-56(59-49-28-13-17-34-57(49)65-58(59)39-44)63(41-21-6-2-7-22-41)42-23-8-3-9-24-42)43-35-36-52-55(37-43)64-54-33-16-12-27-47(54)48-29-18-32-53(60(48)64)61(52)50-30-14-10-25-45(50)46-26-11-15-31-51(46)61/h1-39H.

What are the key properties of 1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine?

1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine has a molecular weight of 830.00 g/mol, XLogP of 16.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,3-N-triphenyl-3-N-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-17-yldibenzofuran-1,3-diamine is sourced from PubChem (CID 155483623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).