dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate

About dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate

dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate (PubChem CID 167041861) has the molecular formula C108H88N4O16 and a molecular weight of 1697.90 g/mol. Its IUPAC name is dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate.

Molecular Properties

Compound Name	dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate
PubChem CID	167041861
Molecular Formula	C108H88N4O16
Molecular Weight	1697.90 g/mol
Exact Mass	1696.62
IUPAC Name	dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate
SMILES	CCCCOC(=O)c1ccc2c3c(Oc4ccc(CCN5C(=O)c6ccc7c8ccc9c%10c(ccc(c%11ccc(c6c7%11)C5=O)c%108)C(=O)N(C(C)C)C9=O)cc4)cc(C(=O)OCCCC)c4c(OCCCC)ccc(c5c(Oc6ccc(CCN7C(=O)c8ccc9c%10ccc%11c%12c(ccc(c%13ccc(c8c9%13)C7=O)c%12%10)C(=O)N(C(C)C)C%11=O)cc6)cc(OCCCC)c1c25)c43
InChI	InChI=1S/C108H88N4O16/c1-9-13-49-123-81-44-43-70-94-84(128-60-23-19-58(20-24-60)46-48-110-101(115)73-36-27-63-67-31-40-77-92-78(106(120)112(56(7)8)105(77)119)41-32-68(88(67)92)64-28-37-74(102(110)116)90(73)86(63)64)54-82(124-50-14-10-2)95-79(107(121)125-51-15-11-3)42-33-69(97(94)95)93-83(53-80(96(81)98(70)93)108(122)126-52-16-12-4)127-59-21-17-57(18-22-59)45-47-109-99(113)71-34-25-61-65-29-38-75-91-76(104(118)111(55(5)6)103(75)117)39-30-66(87(65)91)62-26-35-72(100(109)114)89(71)85(61)62/h17-44,53-56H,9-16,45-52H2,1-8H3
InChIKey	PBQUPDQIUAZAQL-UHFFFAOYSA-N
XLogP	23.38
TPSA	239.04 Å²
H-Bond Donors
H-Bond Acceptors	16
Rotatable Bonds	28
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.90
LogP ≤ 5	23.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate?

The IUPAC name of dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate (CID 167041861) is dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate.

What is the SMILES notation for dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate?

The canonical SMILES for dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate is CCCCOC(=O)c1ccc2c3c(Oc4ccc(CCN5C(=O)c6ccc7c8ccc9c%10c(ccc(c%11ccc(c6c7%11)C5=O)c%108)C(=O)N(C(C)C)C9=O)cc4)cc(C(=O)OCCCC)c4c(OCCCC)ccc(c5c(Oc6ccc(CCN7C(=O)c8ccc9c%10ccc%11c%12c(ccc(c%13ccc(c8c9%13)C7=O)c%12%10)C(=O)N(C(C)C)C%11=O)cc6)cc(OCCCC)c1c25)c43.

What is the InChIKey of dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate?

The InChIKey is PBQUPDQIUAZAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H88N4O16/c1-9-13-49-123-81-44-43-70-94-84(128-60-23-19-58(20-24-60)46-48-110-101(115)73-36-27-63-67-31-40-77-92-78(106(120)112(56(7)8)105(77)119)41-32-68(88(67)92)64-28-37-74(102(110)116)90(73)86(63)64)54-82(124-50-14-10-2)95-79(107(121)125-51-15-11-3)42-33-69(97(94)95)93-83(53-80(96(81)98(70)93)108(122)126-52-16-12-4)127-59-21-17-57(18-22-59)45-47-109-99(113)71-34-25-61-65-29-38-75-91-76(104(118)111(55(5)6)103(75)117)39-30-66(87(65)91)62-26-35-72(100(109)114)89(71)85(61)62/h17-44,53-56H,9-16,45-52H2,1-8H3.

What are the key properties of dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate?

Where does this data come from?

All data for dibutyl 4,9-dibutoxy-1,7-bis[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]perylene-3,10-dicarboxylate is sourced from PubChem (CID 167041861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).