6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile

C39H19N5S — CID 167303758

IUPAC6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile
SMILESN#Cc1cc(C#N)c(C#N)c(-n2c3ccccc3c3c4sc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c1
InChIInChI=1S/C39H19N5S/c40-20-23-18-24(21-41)30(22-42)35(19-23)44-32-13-7-5-11-29(32)37-34(44)17-15-27-26-14-16-33-36(38(26)45-39(27)37)28-10-4-6-12-31(28)43(33)25-8-2-1-3-9-25/h1-19H
InChIKeyYOVBPQVVPZIVOF-UHFFFAOYSA-N
MW589.68 g/mol
LogP9.86
Rot. Bonds2

About 6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile

6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile (PubChem CID 167303758) has the molecular formula C39H19N5S and a molecular weight of 589.68 g/mol. Its IUPAC name is 6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile.

Molecular Properties

Compound Name6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile
PubChem CID167303758
Molecular FormulaC39H19N5S
Molecular Weight589.68 g/mol
Exact Mass589.14
IUPAC Name6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile
SMILESN#Cc1cc(C#N)c(C#N)c(-n2c3ccccc3c3c4sc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c1
InChIInChI=1S/C39H19N5S/c40-20-23-18-24(21-41)30(22-42)35(19-23)44-32-13-7-5-11-29(32)37-34(44)17-15-27-26-14-16-33-36(38(26)45-39(27)37)28-10-4-6-12-31(28)43(33)25-8-2-1-3-9-25/h1-19H
InChIKeyYOVBPQVVPZIVOF-UHFFFAOYSA-N
XLogP9.86
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.68
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile with MolForge

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Related Compounds

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
3,5-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 166572197
2,3-diisocyano-5-(24-phenyl-15-thia-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 166572248
3-carbazol-9-yl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)benzonitrile
CID 126577608
6,24-bis(9-phenylcarbazol-2-yl)-15-thia-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-dodecaene
CID 138736429
6-phenyl-24-(9-phenylcarbazol-3-yl)-15-thia-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-dodecaene
CID 118391181
4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 129300380
6,24-bis(4-carbazol-9-ylphenyl)-15-thia-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-dodecaene
CID 138736430
4-carbazol-9-yl-3,5-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 163573400
4-(3-cyano-5-phenylphenyl)-2-(5-phenylindolo[3,2-b]carbazol-11-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170050981
2-benzo[c]carbazol-7-yl-5-(2-carbazol-9-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 121329260
9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile
CID 167057857

Frequently Asked Questions

What is the IUPAC name of 6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile?
The IUPAC name of 6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile (CID 167303758) is 6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile.
What is the SMILES notation for 6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile?
The canonical SMILES for 6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile is N#Cc1cc(C#N)c(C#N)c(-n2c3ccccc3c3c4sc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c1.
What is the InChIKey of 6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile?
The InChIKey is YOVBPQVVPZIVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H19N5S/c40-20-23-18-24(21-41)30(22-42)35(19-23)44-32-13-7-5-11-29(32)37-34(44)17-15-27-26-14-16-33-36(38(26)45-39(27)37)28-10-4-6-12-31(28)43(33)25-8-2-1-3-9-25/h1-19H.
What are the key properties of 6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile?
6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile has a molecular weight of 589.68 g/mol, XLogP of 9.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile is sourced from PubChem (CID 167303758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).