N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine

C78H46N2S — CID 135168139

About N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine (PubChem CID 135168139) has the molecular formula C78H46N2S and a molecular weight of 1043.31 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
• PubChem CID: 135168139
• Molecular Formula: C78H46N2S
• Molecular Weight: 1043.31 g/mol
• Exact Mass: 1042.34
• IUPAC Name: N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1cc(N(c1ccc(-c3cccc4c3sc3ccccc34)cc1)c1ccc3c(c1)C1(c4ccccc4-3)c3ccccc3-n3c4ccccc4c4cccc1c43)c1ccccc21
• InChI: InChI=1S/C78H46N2S/c1-2-25-58-55(22-1)72(46-69-74(58)61-26-6-12-33-65(61)77(69)62-30-9-3-19-51(62)52-20-4-10-31-63(52)77)79(48-41-39-47(40-42-48)50-27-17-29-60-57-24-8-16-38-73(57)81-76(50)60)49-43-44-54-53-21-5-11-32-64(53)78(68(54)45-49)66-34-13-15-37-71(66)80-70-36-14-7-23-56(70)59-28-18-35-67(78)75(59)80/h1-46H
• InChIKey: NEDSBJJRGQCREQ-UHFFFAOYSA-N
• XLogP: 20.46
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.31
LogP ≤ 5	20.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine?

The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine (CID 135168139) is N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine.

What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine?

The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1cc(N(c1ccc(-c3cccc4c3sc3ccccc34)cc1)c1ccc3c(c1)C1(c4ccccc4-3)c3ccccc3-n3c4ccccc4c4cccc1c43)c1ccccc21.

What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine?

The InChIKey is NEDSBJJRGQCREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46N2S/c1-2-25-58-55(22-1)72(46-69-74(58)61-26-6-12-33-65(61)77(69)62-30-9-3-19-51(62)52-20-4-10-31-63(52)77)79(48-41-39-47(40-42-48)50-27-17-29-60-57-24-8-16-38-73(57)81-76(50)60)49-43-44-54-53-21-5-11-32-64(53)78(68(54)45-49)66-34-13-15-37-71(66)80-70-36-14-7-23-56(70)59-28-18-35-67(78)75(59)80/h1-46H.

What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine?

N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine has a molecular weight of 1043.31 g/mol, XLogP of 20.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-4-ylphenyl)-N-spiro[benzo[c]fluorene-7,9'-fluorene]-5-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine is sourced from PubChem (CID 135168139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).