1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine

C₈₇H₉₃N₉O₁₂ — CID 154721327

About 1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine

1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine (PubChem CID 154721327) has the molecular formula C₈₇H₉₃N₉O₁₂ and a molecular weight of 1456.75 g/mol. Its IUPAC name is 1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine.

Molecular Properties

• Compound Name: 1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine
• PubChem CID: 154721327
• Molecular Formula: C₈₇H₉₃N₉O₁₂
• Molecular Weight: 1456.75 g/mol
• Exact Mass: 1455.69
• IUPAC Name: 1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine
• SMILES: CCn1c2ccc(-c3ccc(/N=C/c4ccc(OCCOCCOCCOC)cn4)cc3)cc2c2c1c1c3cc(-c4ccc(/N=C/c5ccc(OCCOCCOCCOC)cn5)cc4)ccc3n(CC)c1c1c3cc(-c4ccc(/N=C/c5ccc(OCCOCCOCCOC)cn5)cc4)ccc3n(CC)c21
• InChI: InChI=1S/C87H93N9O12/c1-7-94-79-31-16-64(61-10-19-67(20-11-61)88-55-70-25-28-73(58-91-70)106-49-46-103-43-40-100-37-34-97-4)52-76(79)82-85(94)83-77-53-65(62-12-21-68(22-13-62)89-56-71-26-29-74(59-92-71)107-50-47-104-44-41-101-38-35-98-5)17-32-80(77)95(8-2)87(83)84-78-54-66(18-33-81(78)96(9-3)86(82)84)63-14-23-69(24-15-63)90-57-72-27-30-75(60-93-72)108-51-48-105-45-42-102-39-36-99-6/h10-33,52-60H,7-9,34-51H2,1-6H3/b88-55+,89-56+,90-57+
• InChIKey: HCPUKNJJSRPXFU-TYKWJKKYSA-N
• XLogP: 16.68
• TPSA: 201.30 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.75
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine?

The IUPAC name of 1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine (CID 154721327) is 1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine.

What is the SMILES notation for 1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine?

The canonical SMILES for 1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine is CCn1c2ccc(-c3ccc(/N=C/c4ccc(OCCOCCOCCOC)cn4)cc3)cc2c2c1c1c3cc(-c4ccc(/N=C/c5ccc(OCCOCCOCCOC)cn5)cc4)ccc3n(CC)c1c1c3cc(-c4ccc(/N=C/c5ccc(OCCOCCOCCOC)cn5)cc4)ccc3n(CC)c21.

What is the InChIKey of 1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine?

The InChIKey is HCPUKNJJSRPXFU-TYKWJKKYSA-N. The full InChI is InChI=1S/C87H93N9O12/c1-7-94-79-31-16-64(61-10-19-67(20-11-61)88-55-70-25-28-73(58-91-70)106-49-46-103-43-40-100-37-34-97-4)52-76(79)82-85(94)83-77-53-65(62-12-21-68(22-13-62)89-56-71-26-29-74(59-92-71)107-50-47-104-44-41-101-38-35-98-5)17-32-80(77)95(8-2)87(83)84-78-54-66(18-33-81(78)96(9-3)86(82)84)63-14-23-69(24-15-63)90-57-72-27-30-75(60-93-72)108-51-48-105-45-42-102-39-36-99-6/h10-33,52-60H,7-9,34-51H2,1-6H3/b88-55+,89-56+,90-57+.

What are the key properties of 1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine?

1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine has a molecular weight of 1456.75 g/mol, XLogP of 16.68, 42 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-N-[4-[9,18,27-triethyl-14,23-bis[4-[[5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]methylideneamino]phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]phenyl]methanimine is sourced from PubChem (CID 154721327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154721327 — identifiers, structure, computed properties (public domain)

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