23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine

C47H37FN2O2 — CID 139476026

IUPAC23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine
SMILESCC1=CC=CC(NC2=CC=C3C=c4c(oc5cc6c(cc45)oc4cc5cc(N(c7cccc(C)c7)c7ccccc7F)ccc5cc46)=CC3C2)C1C
InChIInChI=1S/C47H37FN2O2/c1-27-8-6-10-35(18-27)50(43-13-5-4-11-41(43)48)36-17-15-31-22-38-40-26-46-39(25-47(40)52-45(38)24-33(31)20-36)37-21-30-14-16-34(19-32(30)23-44(37)51-46)49-42-12-7-9-28(2)29(42)3/h4-18,20-26,29,32,42,49H,19H2,1-3H3
InChIKeyKBWLQGDVGPBJKL-UHFFFAOYSA-N
MW680.82 g/mol
LogP10.92
Rot. Bonds5

About 23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine

23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine (PubChem CID 139476026) has the molecular formula C47H37FN2O2 and a molecular weight of 680.82 g/mol. Its IUPAC name is 23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine.

Molecular Properties

Compound Name23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine
PubChem CID139476026
Molecular FormulaC47H37FN2O2
Molecular Weight680.82 g/mol
Exact Mass680.28
IUPAC Name23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine
SMILESCC1=CC=CC(NC2=CC=C3C=c4c(oc5cc6c(cc45)oc4cc5cc(N(c7cccc(C)c7)c7ccccc7F)ccc5cc46)=CC3C2)C1C
InChIInChI=1S/C47H37FN2O2/c1-27-8-6-10-35(18-27)50(43-13-5-4-11-41(43)48)36-17-15-31-22-38-40-26-46-39(25-47(40)52-45(38)24-33(31)20-36)37-21-30-14-16-34(19-32(30)23-44(37)51-46)49-42-12-7-9-28(2)29(42)3/h4-18,20-26,29,32,42,49H,19H2,1-3H3
InChIKeyKBWLQGDVGPBJKL-UHFFFAOYSA-N
XLogP10.92
TPSA41.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine?
The IUPAC name of 23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine (CID 139476026) is 23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine.
What is the SMILES notation for 23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine?
The canonical SMILES for 23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine is CC1=CC=CC(NC2=CC=C3C=c4c(oc5cc6c(cc45)oc4cc5cc(N(c7cccc(C)c7)c7ccccc7F)ccc5cc46)=CC3C2)C1C.
What is the InChIKey of 23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine?
The InChIKey is KBWLQGDVGPBJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37FN2O2/c1-27-8-6-10-35(18-27)50(43-13-5-4-11-41(43)48)36-17-15-31-22-38-40-26-46-39(25-47(40)52-45(38)24-33(31)20-36)37-21-30-14-16-34(19-32(30)23-44(37)51-46)49-42-12-7-9-28(2)29(42)3/h4-18,20-26,29,32,42,49H,19H2,1-3H3.
What are the key properties of 23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine?
23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine has a molecular weight of 680.82 g/mol, XLogP of 10.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 23-N-(5,6-dimethylcyclohexa-2,4-dien-1-yl)-9-N-(2-fluorophenyl)-9-N-(3-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18,20,22,26-dodecaene-9,23-diamine is sourced from PubChem (CID 139476026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).