18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile

C44H27N3O5 — CID 59760194

IUPAC18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile
SMILES[C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N(c1ccc(-c3ccc(CCCCCC)cc3)cc1)C6=O)C(=O)OC2=O
InChIInChI=1S/C44H27N3O5/c1-3-4-5-6-7-23-8-10-24(11-9-23)25-12-14-27(15-13-25)47-41(48)30-18-16-29-38-34(46-2)21-33-37-31(43(50)52-44(33)51)19-17-28(40(37)38)35-26(22-45)20-32(42(47)49)36(30)39(29)35/h8-21H,3-7H2,1H3
InChIKeyMWSQSRLAAOOKML-UHFFFAOYSA-N
MW677.72 g/mol
LogP10.06
Rot. Bonds7

About 18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile

18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile (PubChem CID 59760194) has the molecular formula C44H27N3O5 and a molecular weight of 677.72 g/mol. Its IUPAC name is 18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile.

Molecular Properties

Compound Name18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile
PubChem CID59760194
Molecular FormulaC44H27N3O5
Molecular Weight677.72 g/mol
Exact Mass677.20
IUPAC Name18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile
SMILES[C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N(c1ccc(-c3ccc(CCCCCC)cc3)cc1)C6=O)C(=O)OC2=O
InChIInChI=1S/C44H27N3O5/c1-3-4-5-6-7-23-8-10-24(11-9-23)25-12-14-27(15-13-25)47-41(48)30-18-16-29-38-34(46-2)21-33-37-31(43(50)52-44(33)51)19-17-28(40(37)38)35-26(22-45)20-32(42(47)49)36(30)39(29)35/h8-21H,3-7H2,1H3
InChIKeyMWSQSRLAAOOKML-UHFFFAOYSA-N
XLogP10.06
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.72
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile?
The IUPAC name of 18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile (CID 59760194) is 18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile.
What is the SMILES notation for 18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile?
The canonical SMILES for 18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile is [C-]#[N+]c1cc2c3c(ccc4c5c(C#N)cc6c7c(ccc(c1c34)c75)C(=O)N(c1ccc(-c3ccc(CCCCCC)cc3)cc1)C6=O)C(=O)OC2=O.
What is the InChIKey of 18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile?
The InChIKey is MWSQSRLAAOOKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3O5/c1-3-4-5-6-7-23-8-10-24(11-9-23)25-12-14-27(15-13-25)47-41(48)30-18-16-29-38-34(46-2)21-33-37-31(43(50)52-44(33)51)19-17-28(40(37)38)35-26(22-45)20-32(42(47)49)36(30)39(29)35/h8-21H,3-7H2,1H3.
What are the key properties of 18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile?
18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile has a molecular weight of 677.72 g/mol, XLogP of 10.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-(4-hexylphenyl)phenyl]-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile is sourced from PubChem (CID 59760194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).