4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile

C39H19N5O — CID 166572179

IUPAC4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c1C#N
InChIInChI=1S/C39H19N5O/c1-42-30-18-15-23(21-40)37(29(30)22-41)44-32-14-8-6-12-28(32)36-34(44)20-17-26-25-16-19-33-35(38(25)45-39(26)36)27-11-5-7-13-31(27)43(33)24-9-3-2-4-10-24/h2-20H
InChIKeyFKWDVSBNZYVASQ-UHFFFAOYSA-N
MW573.62 g/mol
LogP10.07
Rot. Bonds2

About 4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile

4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile (PubChem CID 166572179) has the molecular formula C39H19N5O and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile
PubChem CID166572179
Molecular FormulaC39H19N5O
Molecular Weight573.62 g/mol
Exact Mass573.16
IUPAC Name4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c1C#N
InChIInChI=1S/C39H19N5O/c1-42-30-18-15-23(21-40)37(29(30)22-41)44-32-14-8-6-12-28(32)36-34(44)20-17-26-25-16-19-33-35(38(25)45-39(26)36)27-11-5-7-13-31(27)43(33)24-9-3-2-4-10-24/h2-20H
InChIKeyFKWDVSBNZYVASQ-UHFFFAOYSA-N
XLogP10.07
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile
CID 153462215
3-carbazol-9-yl-4-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,2-dicarbonitrile
CID 121324643
2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153461927
2-isocyano-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile
CID 166504107
2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile
CID 153461916
2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile
CID 153462675
4-isocyano-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 153461944
4-isocyano-2,5-bis(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
CID 153461867
2-carbazol-9-yl-6-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,4-dicarbonitrile
CID 121328622
5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 153462582
4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
CID 153461832
3,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2,5-di(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680049

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile (CID 166572179) is 4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile is [C-]#[N+]c1ccc(C#N)c(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c1C#N.
What is the InChIKey of 4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile?
The InChIKey is FKWDVSBNZYVASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H19N5O/c1-42-30-18-15-23(21-40)37(29(30)22-41)44-32-14-8-6-12-28(32)36-34(44)20-17-26-25-16-19-33-35(38(25)45-39(26)36)27-11-5-7-13-31(27)43(33)24-9-3-2-4-10-24/h2-20H.
What are the key properties of 4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile?
4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile has a molecular weight of 573.62 g/mol, XLogP of 10.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 166572179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).