(2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate — IUPAC name, SMILES, InChIKey & properties

Name: (2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate

(2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate (PubChem CID 167319984) has the molecular formula C102H78N2O14 and a molecular weight of 1555.75 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate.

Molecular Properties

Compound Name	(2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate
PubChem CID	167319984
Molecular Formula	C102H78N2O14
Molecular Weight	1555.75 g/mol
Exact Mass	1554.55
IUPAC Name	(2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate
SMILES	Cc1ccc(OC(=O)C(Cc2cccc3c2oc2ccccc23)N2C(=O)c3cc(Oc4ccc(C)cc4C)c4c5c(Oc6ccc(C)cc6C)cc6c7c(cc(Oc8ccc(C)cc8C)c(c8c(Oc9ccc(C)cc9C)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2cccc3c2oc2ccccc23)C(=O)Oc2ccc(C)cc2C)C6=O)c(C)c1
InChI	InChI=1S/C102H78N2O14/c1-51-27-33-75(57(7)39-51)111-83-47-69-87-70(98(106)103(97(69)105)73(101(109)117-79-37-31-55(5)43-61(79)11)45-63-19-17-23-67-65-21-13-15-25-81(65)115-95(63)67)49-85(113-77-35-29-53(3)41-59(77)9)91-92-86(114-78-36-30-54(4)42-60(78)10)50-72-88-71(48-84(90(94(88)92)89(83)93(87)91)112-76-34-28-52(2)40-58(76)8)99(107)104(100(72)108)74(102(110)118-80-38-32-56(6)44-62(80)12)46-64-20-18-24-68-66-22-14-16-26-82(66)116-96(64)68/h13-44,47-50,73-74H,45-46H2,1-12H3
InChIKey	STWQQICNHZJCNL-UHFFFAOYSA-N
XLogP	24.03
TPSA	190.56 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	18
Heavy Atoms	118
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1555.75
LogP ≤ 5	24.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phenol_ester', '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'}

Analyze (2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate?

The IUPAC name of (2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate (CID 167319984) is (2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate.

What is the SMILES notation for (2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate?

The canonical SMILES for (2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate is Cc1ccc(OC(=O)C(Cc2cccc3c2oc2ccccc23)N2C(=O)c3cc(Oc4ccc(C)cc4C)c4c5c(Oc6ccc(C)cc6C)cc6c7c(cc(Oc8ccc(C)cc8C)c(c8c(Oc9ccc(C)cc9C)cc(c3c48)C2=O)c75)C(=O)N(C(Cc2cccc3c2oc2ccccc23)C(=O)Oc2ccc(C)cc2C)C6=O)c(C)c1.

What is the InChIKey of (2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate?

The InChIKey is STWQQICNHZJCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H78N2O14/c1-51-27-33-75(57(7)39-51)111-83-47-69-87-70(98(106)103(97(69)105)73(101(109)117-79-37-31-55(5)43-61(79)11)45-63-19-17-23-67-65-21-13-15-25-81(65)115-95(63)67)49-85(113-77-35-29-53(3)41-59(77)9)91-92-86(114-78-36-30-54(4)42-60(78)10)50-72-88-71(48-84(90(94(88)92)89(83)93(87)91)112-76-34-28-52(2)40-58(76)8)99(107)104(100(72)108)74(102(110)118-80-38-32-56(6)44-62(80)12)46-64-20-18-24-68-66-22-14-16-26-82(66)116-96(64)68/h13-44,47-50,73-74H,45-46H2,1-12H3.

What are the key properties of (2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate?

Where does this data come from?

All data for (2,4-dimethylphenyl) 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(2,4-dimethylphenoxy)-1-oxopropan-2-yl]-11,14,22,26-tetrakis(2,4-dimethylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate is sourced from PubChem (CID 167319984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).