5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine

C81H70N2O2 — CID 90139959

About 5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine

5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine (PubChem CID 90139959) has the molecular formula C81H70N2O2 and a molecular weight of 1103.46 g/mol. Its IUPAC name is 5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine.

Molecular Properties

• Compound Name: 5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine
• PubChem CID: 90139959
• Molecular Formula: C81H70N2O2
• Molecular Weight: 1103.46 g/mol
• Exact Mass: 1102.54
• IUPAC Name: 5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine
• SMILES: CC(C)c1ccc(N(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc(N(c4ccc(C(C)C)cc4)c4cccc5c4oc4c(C6CCCC6)cccc45)c4ccccc4c2-3)c2cccc3c2oc2c(C4CCCC4)cccc23)cc1
• InChI: InChI=1S/C81H70N2O2/c1-51(2)53-39-43-59(44-40-53)82(73-37-19-35-68-66-33-17-31-62(55-21-11-12-22-55)77(66)84-79(68)73)61-47-48-70-71(49-61)81(57-25-7-5-8-26-57,58-27-9-6-10-28-58)72-50-75(64-29-15-16-30-65(64)76(70)72)83(60-45-41-54(42-46-60)52(3)4)74-38-20-36-69-67-34-18-32-63(56-23-13-14-24-56)78(67)85-80(69)74/h5-10,15-20,25-52,55-56H,11-14,21-24H2,1-4H3
• InChIKey: XXQQNHPBVOWIRJ-UHFFFAOYSA-N
• XLogP: 23.50
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.46
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine?

The IUPAC name of 5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine (CID 90139959) is 5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine.

What is the SMILES notation for 5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine?

The canonical SMILES for 5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine is CC(C)c1ccc(N(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc(N(c4ccc(C(C)C)cc4)c4cccc5c4oc4c(C6CCCC6)cccc45)c4ccccc4c2-3)c2cccc3c2oc2c(C4CCCC4)cccc23)cc1.

What is the InChIKey of 5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine?

The InChIKey is XXQQNHPBVOWIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H70N2O2/c1-51(2)53-39-43-59(44-40-53)82(73-37-19-35-68-66-33-17-31-62(55-21-11-12-22-55)77(66)84-79(68)73)61-47-48-70-71(49-61)81(57-25-7-5-8-26-57,58-27-9-6-10-28-58)72-50-75(64-29-15-16-30-65(64)76(70)72)83(60-45-41-54(42-46-60)52(3)4)74-38-20-36-69-67-34-18-32-63(56-23-13-14-24-56)78(67)85-80(69)74/h5-10,15-20,25-52,55-56H,11-14,21-24H2,1-4H3.

What are the key properties of 5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine?

5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine has a molecular weight of 1103.46 g/mol, XLogP of 23.50, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,9-N-bis(6-cyclopentyldibenzofuran-4-yl)-7,7-diphenyl-5-N,9-N-bis(4-propan-2-ylphenyl)benzo[c]fluorene-5,9-diamine is sourced from PubChem (CID 90139959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).