3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C75H87N4O13P — CID 175841392

About 3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 175841392) has the molecular formula C75H87N4O13P and a molecular weight of 1283.51 g/mol. Its IUPAC name is 3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 175841392
• Molecular Formula: C75H87N4O13P
• Molecular Weight: 1283.51 g/mol
• Exact Mass: 1282.60
• IUPAC Name: 3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COCCOCCC1(CCOCCOC)c2cc(/C=C/c3ccc([N+](=O)[O-])c(C(C)COP(OCCC#N)N(C(C)C)C(C)C)c3)ccc2-c2ccc(/C=C/c3ccc([N+](=O)[O-])c(C(C)COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)c3)cc21
• InChI: InChI=1S/C75H87N4O13P/c1-53(2)77(54(3)4)93(91-40-14-39-76)92-52-56(6)69-48-58(24-36-73(69)79(82)83)18-20-60-22-34-67-66-33-21-59(49-70(66)74(71(67)50-60,37-41-88-45-43-84-7)38-42-89-46-44-85-8)19-17-57-23-35-72(78(80)81)68(47-57)55(5)51-90-75(61-15-12-11-13-16-61,62-25-29-64(86-9)30-26-62)63-27-31-65(87-10)32-28-63/h11-13,15-36,47-50,53-56H,14,37-38,40-46,51-52H2,1-10H3/b19-17+,20-18+
• InChIKey: SPHHXFJCQNBJHU-XPWSMXQVSA-N
• XLogP: 16.74
• TPSA: 196.38 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.51
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 175841392) is 3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COCCOCCC1(CCOCCOC)c2cc(/C=C/c3ccc([N+](=O)[O-])c(C(C)COP(OCCC#N)N(C(C)C)C(C)C)c3)ccc2-c2ccc(/C=C/c3ccc([N+](=O)[O-])c(C(C)COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)c3)cc21.

What is the InChIKey of 3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is SPHHXFJCQNBJHU-XPWSMXQVSA-N. The full InChI is InChI=1S/C75H87N4O13P/c1-53(2)77(54(3)4)93(91-40-14-39-76)92-52-56(6)69-48-58(24-36-73(69)79(82)83)18-20-60-22-34-67-66-33-21-59(49-70(66)74(71(67)50-60,37-41-88-45-43-84-7)38-42-89-46-44-85-8)19-17-57-23-35-72(78(80)81)68(47-57)55(5)51-90-75(61-15-12-11-13-16-61,62-25-29-64(86-9)30-26-62)63-27-31-65(87-10)32-28-63/h11-13,15-36,47-50,53-56H,14,37-38,40-46,51-52H2,1-10H3/b19-17+,20-18+.

What are the key properties of 3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 1283.51 g/mol, XLogP of 16.74, 37 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[(E)-2-[7-[(E)-2-[3-[1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-4-nitrophenyl]ethenyl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]ethenyl]-2-nitrophenyl]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 175841392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).