19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene

C30H20N2O — CID 157124627

IUPAC19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene
SMILESCc1cccc(C)c1-c1ccc2c(n1)oc1c2ccc2c3ccccc3c3ncccc3c21
InChIInChI=1S/C30H20N2O/c1-17-7-5-8-18(2)26(17)25-15-14-23-22-13-12-20-19-9-3-4-10-21(19)28-24(11-6-16-31-28)27(20)29(22)33-30(23)32-25/h3-16H,1-2H3
InChIKeyCUPKPKSFOAQHTP-UHFFFAOYSA-N
MW424.50 g/mol
LogP8.12
Rot. Bonds1

About 19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene

19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene (PubChem CID 157124627) has the molecular formula C30H20N2O and a molecular weight of 424.50 g/mol. Its IUPAC name is 19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene.

Molecular Properties

Compound Name19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene
PubChem CID157124627
Molecular FormulaC30H20N2O
Molecular Weight424.50 g/mol
Exact Mass424.16
IUPAC Name19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene
SMILESCc1cccc(C)c1-c1ccc2c(n1)oc1c2ccc2c3ccccc3c3ncccc3c21
InChIInChI=1S/C30H20N2O/c1-17-7-5-8-18(2)26(17)25-15-14-23-22-13-12-20-19-9-3-4-10-21(19)28-24(11-6-16-31-28)27(20)29(22)33-30(23)32-25/h3-16H,1-2H3
InChIKeyCUPKPKSFOAQHTP-UHFFFAOYSA-N
XLogP8.12
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene with MolForge

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Related Compounds

2-(2,6-dimethylphenyl)-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 168828023
2-(2,6-dimethylphenyl)-8-(4,6-dimethyl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine
CID 168827574
2-(2,6-dimethylphenyl)-8-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 155612019
8-[5-(3,5-dimethylcyclohexyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 168827967
5-methyl-8-pyridin-2-yl-2-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 155611770
8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 168827554
2-(4-fluoro-2,6-dimethylphenyl)-8-(4-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine
CID 155611638
8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 168827971
2-(2,6-dimethyl-4-phenylphenyl)-8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 168827656
4,5-dimethylphenanthro[9,10-b]pyridine
CID 140895992
2-[2,6-di(propan-2-yl)phenyl]-8-(4-methyl-5-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine
CID 168827491
2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridin-7-amine
CID 176956277

Frequently Asked Questions

What is the IUPAC name of 19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene?
The IUPAC name of 19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene (CID 157124627) is 19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene.
What is the SMILES notation for 19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene?
The canonical SMILES for 19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene is Cc1cccc(C)c1-c1ccc2c(n1)oc1c2ccc2c3ccccc3c3ncccc3c21.
What is the InChIKey of 19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene?
The InChIKey is CUPKPKSFOAQHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O/c1-17-7-5-8-18(2)26(17)25-15-14-23-22-13-12-20-19-9-3-4-10-21(19)28-24(11-6-16-31-28)27(20)29(22)33-30(23)32-25/h3-16H,1-2H3.
What are the key properties of 19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene?
19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene has a molecular weight of 424.50 g/mol, XLogP of 8.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(2,6-dimethylphenyl)-16-oxa-9,18-diazahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17(22),18,20,24-dodecaene is sourced from PubChem (CID 157124627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).