12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene

C31H20N2O — CID 147424004

IUPAC12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
SMILESCn1c2ccccc2c2ccc3c4ccc5c6ccccc6n(-c6ccccc6)c5c4oc3c21
InChIInChI=1S/C31H20N2O/c1-32-26-13-7-5-11-20(26)22-15-17-24-25-18-16-23-21-12-6-8-14-27(21)33(19-9-3-2-4-10-19)29(23)31(25)34-30(24)28(22)32/h2-18H,1H3
InChIKeyDTAVJBXFQYGYCE-UHFFFAOYSA-N
MW436.51 g/mol
LogP8.33
Rot. Bonds1

About 12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene

12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene (PubChem CID 147424004) has the molecular formula C31H20N2O and a molecular weight of 436.51 g/mol. Its IUPAC name is 12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene.

Molecular Properties

Compound Name12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
PubChem CID147424004
Molecular FormulaC31H20N2O
Molecular Weight436.51 g/mol
Exact Mass436.16
IUPAC Name12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
SMILESCn1c2ccccc2c2ccc3c4ccc5c6ccccc6n(-c6ccccc6)c5c4oc3c21
InChIInChI=1S/C31H20N2O/c1-32-26-13-7-5-11-20(26)22-15-17-24-25-18-16-23-21-12-6-8-14-27(21)33(19-9-3-2-4-10-19)29(23)31(25)34-30(24)28(22)32/h2-18H,1H3
InChIKeyDTAVJBXFQYGYCE-UHFFFAOYSA-N
XLogP8.33
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene with MolForge

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Related Compounds

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12-dibenzofuran-4-yl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121369237
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
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8-N,8-N,22-N,22-N,12,18-hexakis-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19(24),20,22,26-dodecaene-8,22-diamine
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N,N-diphenyl-3-[4-(18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-12-yl)phenyl]aniline
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Frequently Asked Questions

What is the IUPAC name of 12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?
The IUPAC name of 12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene (CID 147424004) is 12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene.
What is the SMILES notation for 12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?
The canonical SMILES for 12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene is Cn1c2ccccc2c2ccc3c4ccc5c6ccccc6n(-c6ccccc6)c5c4oc3c21.
What is the InChIKey of 12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?
The InChIKey is DTAVJBXFQYGYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2O/c1-32-26-13-7-5-11-20(26)22-15-17-24-25-18-16-23-21-12-6-8-14-27(21)33(19-9-3-2-4-10-19)29(23)31(25)34-30(24)28(22)32/h2-18H,1H3.
What are the key properties of 12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene?
12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene has a molecular weight of 436.51 g/mol, XLogP of 8.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 147424004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).