3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine

C42H30N2O — CID 166096942

IUPAC3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine
SMILESCC(C)=C(/C(=N/c1ccccc1C)c1ccccc1)c1c2oc3cccc4c5ccccc5c(c5[nH]c6ccccc6c15)c2c34
InChIInChI=1S/C42H30N2O/c1-24(2)34(40(26-15-5-4-6-16-26)43-31-21-11-7-14-25(31)3)38-37-30-19-10-12-22-32(30)44-41(37)36-29-18-9-8-17-27(29)28-20-13-23-33-35(28)39(36)42(38)45-33/h4-23,44H,1-3H3/b43-40+
InChIKeyMXWYRLFDUHGFQC-WDHDNBHHSA-N
MW578.72 g/mol
LogP11.89
Rot. Bonds4

About 3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine

3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine (PubChem CID 166096942) has the molecular formula C42H30N2O and a molecular weight of 578.72 g/mol. Its IUPAC name is 3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine.

Molecular Properties

Compound Name3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine
PubChem CID166096942
Molecular FormulaC42H30N2O
Molecular Weight578.72 g/mol
Exact Mass578.24
IUPAC Name3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine
SMILESCC(C)=C(/C(=N/c1ccccc1C)c1ccccc1)c1c2oc3cccc4c5ccccc5c(c5[nH]c6ccccc6c15)c2c34
InChIInChI=1S/C42H30N2O/c1-24(2)34(40(26-15-5-4-6-16-26)43-31-21-11-7-14-25(31)3)38-37-30-19-10-12-22-32(30)44-41(37)36-29-18-9-8-17-27(29)28-20-13-23-33-35(28)39(36)42(38)45-33/h4-23,44H,1-3H3/b43-40+
InChIKeyMXWYRLFDUHGFQC-WDHDNBHHSA-N
XLogP11.89
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 511.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine?
The IUPAC name of 3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine (CID 166096942) is 3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine.
What is the SMILES notation for 3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine?
The canonical SMILES for 3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine is CC(C)=C(/C(=N/c1ccccc1C)c1ccccc1)c1c2oc3cccc4c5ccccc5c(c5[nH]c6ccccc6c15)c2c34.
What is the InChIKey of 3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine?
The InChIKey is MXWYRLFDUHGFQC-WDHDNBHHSA-N. The full InChI is InChI=1S/C42H30N2O/c1-24(2)34(40(26-15-5-4-6-16-26)43-31-21-11-7-14-25(31)3)38-37-30-19-10-12-22-32(30)44-41(37)36-29-18-9-8-17-27(29)28-20-13-23-33-35(28)39(36)42(38)45-33/h4-23,44H,1-3H3/b43-40+.
What are the key properties of 3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine?
3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine has a molecular weight of 578.72 g/mol, XLogP of 11.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylphenyl)-2-(26-oxa-10-azaheptacyclo[21.2.1.03,11.04,9.012,25.013,18.019,24]hexacosa-1,3(11),4,6,8,12(25),13,15,17,19(24),20,22-dodecaen-2-yl)-1-phenylbut-2-en-1-imine is sourced from PubChem (CID 166096942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).