4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile

C43H25N3O — CID 126679075

IUPAC4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c4ccccc4c4c3ccc3c5c6oc7ccccc7c6ccc5n(-c5ccccc5)c34)cc2)cc1
InChIInChI=1S/C43H25N3O/c44-26-27-14-16-28(17-15-27)29-18-20-31(21-19-29)45-36-12-6-4-11-34(36)40-37(45)25-23-35-41-38(46(42(35)40)30-8-2-1-3-9-30)24-22-33-32-10-5-7-13-39(32)47-43(33)41/h1-25H
InChIKeyBMNOBVPLDMBIOK-UHFFFAOYSA-N
MW599.69 g/mol
LogP11.32
Rot. Bonds3

About 4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile

4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile (PubChem CID 126679075) has the molecular formula C43H25N3O and a molecular weight of 599.69 g/mol. Its IUPAC name is 4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile
PubChem CID126679075
Molecular FormulaC43H25N3O
Molecular Weight599.69 g/mol
Exact Mass599.20
IUPAC Name4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c4ccccc4c4c3ccc3c5c6oc7ccccc7c6ccc5n(-c5ccccc5)c34)cc2)cc1
InChIInChI=1S/C43H25N3O/c44-26-27-14-16-28(17-15-27)29-18-20-31(21-19-29)45-36-12-6-4-11-34(36)40-37(45)25-23-35-41-38(46(42(35)40)30-8-2-1-3-9-30)24-22-33-32-10-5-7-13-39(32)47-43(33)41/h1-25H
InChIKeyBMNOBVPLDMBIOK-UHFFFAOYSA-N
XLogP11.32
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile with MolForge

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Related Compounds

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3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
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24-(4-dibenzofuran-2-ylphenyl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;24-(2,6-diphenylpyrimidin-4-yl)-15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene;4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile
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5-[4-[4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
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2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)benzonitrile
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CID 126679111

Frequently Asked Questions

What is the IUPAC name of 4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile (CID 126679075) is 4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-n3c4ccccc4c4c3ccc3c5c6oc7ccccc7c6ccc5n(-c5ccccc5)c34)cc2)cc1.
What is the InChIKey of 4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile?
The InChIKey is BMNOBVPLDMBIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3O/c44-26-27-14-16-28(17-15-27)29-18-20-31(21-19-29)45-36-12-6-4-11-34(36)40-37(45)25-23-35-41-38(46(42(35)40)30-8-2-1-3-9-30)24-22-33-32-10-5-7-13-39(32)47-43(33)41/h1-25H.
What are the key properties of 4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile?
4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile has a molecular weight of 599.69 g/mol, XLogP of 11.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(15-phenyl-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaen-24-yl)phenyl]benzonitrile is sourced from PubChem (CID 126679075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).