2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one)

C85H74N8O10 — CID 159498540

About 2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one)

2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one) (PubChem CID 159498540) has the molecular formula C85H74N8O10 and a molecular weight of 1367.57 g/mol. Its IUPAC name is 2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one).

Molecular Properties

• Compound Name: 2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one)
• PubChem CID: 159498540
• Molecular Formula: C85H74N8O10
• Molecular Weight: 1367.57 g/mol
• Exact Mass: 1366.55
• IUPAC Name: 2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one)
• SMILES: CC(C)=O.CC(C)=O.COCCOC(=O)c1ccccc1.COCCOc1ccc(C2(c3ccc(OCCOC(=O)c4ccccc4)cc3)c3ccccc3-c3ccccc32)cc1.c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C37H32O5.C32H18N8.C10H12O3.2C3H6O/c1-39-23-24-40-30-19-15-28(16-20-30)37(34-13-7-5-11-32(34)33-12-6-8-14-35(33)37)29-17-21-31(22-18-29)41-25-26-42-36(38)27-9-3-2-4-10-27;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-12-7-8-13-10(11)9-5-3-2-4-6-9;2*1-3(2)4/h2-22H,23-26H2,1H3;1-16H,(H2,33,34,35,36,37,38,39,40);2-6H,7-8H2,1H3;2*1-2H3
• InChIKey: LZBYPAURYUPNGS-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 232.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.57
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one)?

The IUPAC name of 2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one) (CID 159498540) is 2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one).

What is the SMILES notation for 2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one)?

The canonical SMILES for 2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one) is CC(C)=O.CC(C)=O.COCCOC(=O)c1ccccc1.COCCOc1ccc(C2(c3ccc(OCCOC(=O)c4ccccc4)cc3)c3ccccc3-c3ccccc32)cc1.c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of 2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one)?

The InChIKey is LZBYPAURYUPNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32O5.C32H18N8.C10H12O3.2C3H6O/c1-39-23-24-40-30-19-15-28(16-20-30)37(34-13-7-5-11-32(34)33-12-6-8-14-35(33)37)29-17-21-31(22-18-29)41-25-26-42-36(38)27-9-3-2-4-10-27;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-12-7-8-13-10(11)9-5-3-2-4-6-9;2*1-3(2)4/h2-22H,23-26H2,1H3;1-16H,(H2,33,34,35,36,37,38,39,40);2-6H,7-8H2,1H3;2*1-2H3.

What are the key properties of 2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one)?

2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one) has a molecular weight of 1367.57 g/mol, XLogP of 16.86, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9-[4-(2-methoxyethoxy)phenyl]fluoren-9-yl]phenoxy]ethyl benzoate;2-methoxyethyl benzoate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;bis(propan-2-one) is sourced from PubChem (CID 159498540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).