16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde

C130H90N4O11 — CID 160955273

About 16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde

16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde (PubChem CID 160955273) has the molecular formula C130H90N4O11 and a molecular weight of 1884.17 g/mol. Its IUPAC name is 16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde.

Molecular Properties

• Compound Name: 16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde
• PubChem CID: 160955273
• Molecular Formula: C130H90N4O11
• Molecular Weight: 1884.17 g/mol
• Exact Mass: 1882.66
• IUPAC Name: 16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde
• SMILES: C#Cc1ccc(C=O)cc1.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(c4ccc[nH]4)c4ccc[nH]4)c3)cc2C)C5=O)cc1
• InChI: InChI=1S/C121H84N4O10.C9H6O/c1-66-21-37-81(38-22-66)130-99-51-49-91-106-87(99)15-11-17-89(106)110-101(132-83-41-25-68(3)26-42-83)62-93-108-95(64-103(112(91)114(108)110)134-85-45-29-70(5)30-46-85)120(128)124(118(93)126)116-72(7)55-76(56-73(116)8)33-35-78-59-79(61-80(60-78)105(97-19-13-53-122-97)98-20-14-54-123-98)36-34-77-57-74(9)117(75(10)58-77)125-119(127)94-63-102(133-84-43-27-69(4)28-44-84)111-90-18-12-16-88-100(131-82-39-23-67(2)24-40-82)52-50-92(107(88)90)113-104(135-86-47-31-71(6)32-48-86)65-96(121(125)129)109(94)115(111)113;1-2-8-3-5-9(7-10)6-4-8/h11-32,37-65,105,122-123H,1-10H3;1,3-7H
• InChIKey: SWHMPERKBKZWBL-UHFFFAOYSA-N
• XLogP: 31.34
• TPSA: 178.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.17
LogP ≤ 5	31.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde?

The IUPAC name of 16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde (CID 160955273) is 16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde.

What is the SMILES notation for 16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde?

The canonical SMILES for 16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde is C#Cc1ccc(C=O)cc1.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(c4ccc[nH]4)c4ccc[nH]4)c3)cc2C)C5=O)cc1.

What is the InChIKey of 16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde?

The InChIKey is SWHMPERKBKZWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H84N4O10.C9H6O/c1-66-21-37-81(38-22-66)130-99-51-49-91-106-87(99)15-11-17-89(106)110-101(132-83-41-25-68(3)26-42-83)62-93-108-95(64-103(112(91)114(108)110)134-85-45-29-70(5)30-46-85)120(128)124(118(93)126)116-72(7)55-76(56-73(116)8)33-35-78-59-79(61-80(60-78)105(97-19-13-53-122-97)98-20-14-54-123-98)36-34-77-57-74(9)117(75(10)58-77)125-119(127)94-63-102(133-84-43-27-69(4)28-44-84)111-90-18-12-16-88-100(131-82-39-23-67(2)24-40-82)52-50-92(107(88)90)113-104(135-86-47-31-71(6)32-48-86)65-96(121(125)129)109(94)115(111)113;1-2-8-3-5-9(7-10)6-4-8/h11-32,37-65,105,122-123H,1-10H3;1,3-7H.

What are the key properties of 16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde?

16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde has a molecular weight of 1884.17 g/mol, XLogP of 31.34, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-[2-[3-[bis(1H-pyrrol-2-yl)methyl]-5-[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]phenyl]ethynyl]-2,6-dimethylphenyl]-5,12,20-tris(4-methylphenoxy)-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-decaene-15,17-dione;4-ethynylbenzaldehyde is sourced from PubChem (CID 160955273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).