3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole

C131H98N4O11 — CID 161133131

About 3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole

3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole (PubChem CID 161133131) has the molecular formula C131H98N4O11 and a molecular weight of 1904.24 g/mol. Its IUPAC name is 3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole.

Molecular Properties

• Compound Name: 3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole
• PubChem CID: 161133131
• Molecular Formula: C131H98N4O11
• Molecular Weight: 1904.24 g/mol
• Exact Mass: 1902.72
• IUPAC Name: 3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole
• SMILES: Cc1cc(C)c(C(c2ccc[nH]2)C2CCC=N2)c(C)c1.Cc1ccc(Oc2ccc3c4c(Oc5ccc(C)cc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7cccc2c73)c64)C(=O)N(c2c(C)cc(C#Cc3cc(C#Cc4cc(C)c(N6C(=O)c7cc(Oc8ccc(C)cc8)c8c9cccc%10c(Oc%11ccc(C)cc%11)ccc(c%11c(Oc%12ccc(C)cc%12)cc(c7c8%11)C6=O)c%109)c(C)c4)cc(C=O)c3)cc2C)C5=O)cc1
• InChI: InChI=1S/C113H76N2O11.C18H22N2/c1-61-17-33-76(34-18-61)121-92-47-45-86-98-82(92)13-11-15-84(98)102-94(123-78-37-21-63(3)22-38-78)56-88-100-90(58-96(104(86)106(100)102)125-80-41-25-65(5)26-42-80)112(119)114(110(88)117)108-67(7)49-71(50-68(108)8)29-31-73-53-74(55-75(54-73)60-116)32-30-72-51-69(9)109(70(10)52-72)115-111(118)89-57-95(124-79-39-23-64(4)24-40-79)103-85-16-12-14-83-93(122-77-35-19-62(2)20-36-77)48-46-87(99(83)85)105-97(126-81-43-27-66(6)28-44-81)59-91(113(115)120)101(89)107(103)105;1-12-10-13(2)17(14(3)11-12)18(15-6-4-8-19-15)16-7-5-9-20-16/h11-28,33-60H,1-10H3;4,6,8-11,16,18-19H,5,7H2,1-3H3
• InChIKey: UMLMFOYYHPRFJN-UHFFFAOYSA-N
• XLogP: 32.14
• TPSA: 175.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1904.24
LogP ≤ 5	32.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole?

The IUPAC name of 3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole (CID 161133131) is 3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole.

What is the SMILES notation for 3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole?

The canonical SMILES for 3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole is Cc1cc(C)c(C(c2ccc[nH]2)C2CCC=N2)c(C)c1.Cc1ccc(Oc2ccc3c4c(Oc5ccc(C)cc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7cccc2c73)c64)C(=O)N(c2c(C)cc(C#Cc3cc(C#Cc4cc(C)c(N6C(=O)c7cc(Oc8ccc(C)cc8)c8c9cccc%10c(Oc%11ccc(C)cc%11)ccc(c%11c(Oc%12ccc(C)cc%12)cc(c7c8%11)C6=O)c%109)c(C)c4)cc(C=O)c3)cc2C)C5=O)cc1.

What is the InChIKey of 3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole?

The InChIKey is UMLMFOYYHPRFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H76N2O11.C18H22N2/c1-61-17-33-76(34-18-61)121-92-47-45-86-98-82(92)13-11-15-84(98)102-94(123-78-37-21-63(3)22-38-78)56-88-100-90(58-96(104(86)106(100)102)125-80-41-25-65(5)26-42-80)112(119)114(110(88)117)108-67(7)49-71(50-68(108)8)29-31-73-53-74(55-75(54-73)60-116)32-30-72-51-69(9)109(70(10)52-72)115-111(118)89-57-95(124-79-39-23-64(4)24-40-79)103-85-16-12-14-83-93(122-77-35-19-62(2)20-36-77)48-46-87(99(83)85)105-97(126-81-43-27-66(6)28-44-81)59-91(113(115)120)101(89)107(103)105;1-12-10-13(2)17(14(3)11-12)18(15-6-4-8-19-15)16-7-5-9-20-16/h11-28,33-60H,1-10H3;4,6,8-11,16,18-19H,5,7H2,1-3H3.

What are the key properties of 3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole?

3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole has a molecular weight of 1904.24 g/mol, XLogP of 32.14, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[2-[3,5-dimethyl-4-[5,12,20-tris(4-methylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaen-16-yl]phenyl]ethynyl]benzaldehyde;2-[3,4-dihydro-2H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole is sourced from PubChem (CID 161133131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).