7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane

C108H128BBrN2O10S4 — CID 123737006

About 7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane

7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane (PubChem CID 123737006) has the molecular formula C108H128BBrN2O10S4 and a molecular weight of 1833.20 g/mol. Its IUPAC name is 7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 123737006
• Molecular Formula: C108H128BBrN2O10S4
• Molecular Weight: 1833.20 g/mol
• Exact Mass: 1830.77
• IUPAC Name: 7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(-c3cccs3)s2)OC1(C)C.CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)OCCCCCCCc2cc3c4c(ccc5c6c(-c7ccc(-c8ccc(Br)s8)s7)cc7c8c(ccc(c2c45)c86)C(=O)N(c2c(C(C)C)cccc2C(C)C)C7=O)C(=O)N(c2c(C(C)C)cccc2C(C)C)C3=O)c1
• InChI: InChI=1S/C94H111BrN2O8S2.C14H17BO2S2/c1-11-13-15-17-19-21-23-25-29-33-51-103-65-54-64(55-66(57-65)104-52-34-30-26-24-22-20-18-16-14-12-2)94(102)105-53-35-31-27-28-32-38-63-56-76-84-73(90(98)96(92(76)100)88-67(59(3)4)39-36-40-68(88)60(5)6)46-44-72-83-75(78-47-48-79(106-78)80-49-50-81(95)107-80)58-77-85-74(45-43-71(87(83)85)82(63)86(72)84)91(99)97(93(77)101)89-69(61(7)8)41-37-42-70(89)62(9)10;1-13(2)14(3,4)17-15(16-13)12-8-7-11(19-12)10-6-5-9-18-10/h36-37,39-50,54-62H,11-35,38,51-53H2,1-10H3;5-9H,1-4H3
• InChIKey: USJNXLLMYCBIHX-UHFFFAOYSA-N
• XLogP: 31.78
• TPSA: 137.98 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 43
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1833.20
LogP ≤ 5	31.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane (CID 123737006) is 7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3cccs3)s2)OC1(C)C.CCCCCCCCCCCCOc1cc(OCCCCCCCCCCCC)cc(C(=O)OCCCCCCCc2cc3c4c(ccc5c6c(-c7ccc(-c8ccc(Br)s8)s7)cc7c8c(ccc(c2c45)c86)C(=O)N(c2c(C(C)C)cccc2C(C)C)C7=O)C(=O)N(c2c(C(C)C)cccc2C(C)C)C3=O)c1.

What is the InChIKey of 7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane?

The InChIKey is USJNXLLMYCBIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H111BrN2O8S2.C14H17BO2S2/c1-11-13-15-17-19-21-23-25-29-33-51-103-65-54-64(55-66(57-65)104-52-34-30-26-24-22-20-18-16-14-12-2)94(102)105-53-35-31-27-28-32-38-63-56-76-84-73(90(98)96(92(76)100)88-67(59(3)4)39-36-40-68(88)60(5)6)46-44-72-83-75(78-47-48-79(106-78)80-49-50-81(95)107-80)58-77-85-74(45-43-71(87(83)85)82(63)86(72)84)91(99)97(93(77)101)89-69(61(7)8)41-37-42-70(89)62(9)10;1-13(2)14(3,4)17-15(16-13)12-8-7-11(19-12)10-6-5-9-18-10/h36-37,39-50,54-62H,11-35,38,51-53H2,1-10H3;5-9H,1-4H3.

What are the key properties of 7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane?

7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1833.20 g/mol, XLogP of 31.78, 43 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[22-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]heptyl 3,5-didodecoxybenzoate;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 123737006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).