4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile

C44H29N3 — CID 146376153

IUPAC4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile
SMILESCC(C)(C)c1cc2c3cc4ccc(-c5ccc(C#N)cc5)cc4cc3n3c4cc5cc(-c6ccc(C#N)cc6)ccc5cc4c(c1)c23
InChIInChI=1S/C44H29N3/c1-44(2,3)36-22-39-37-18-32-14-12-30(28-8-4-26(24-45)5-9-28)16-34(32)20-41(37)47-42-21-35-17-31(29-10-6-27(25-46)7-11-29)13-15-33(35)19-38(42)40(23-36)43(39)47/h4-23H,1-3H3
InChIKeyDSZMZFWHBUZSSM-UHFFFAOYSA-N
MW599.74 g/mol
LogP11.52
Rot. Bonds2

About 4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile

4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile (PubChem CID 146376153) has the molecular formula C44H29N3 and a molecular weight of 599.74 g/mol. Its IUPAC name is 4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile
PubChem CID146376153
Molecular FormulaC44H29N3
Molecular Weight599.74 g/mol
Exact Mass599.24
IUPAC Name4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile
SMILESCC(C)(C)c1cc2c3cc4ccc(-c5ccc(C#N)cc5)cc4cc3n3c4cc5cc(-c6ccc(C#N)cc6)ccc5cc4c(c1)c23
InChIInChI=1S/C44H29N3/c1-44(2,3)36-22-39-37-18-32-14-12-30(28-8-4-26(24-45)5-9-28)16-34(32)20-41(37)47-42-21-35-17-31(29-10-6-27(25-46)7-11-29)13-15-33(35)19-38(42)40(23-36)43(39)47/h4-23H,1-3H3
InChIKeyDSZMZFWHBUZSSM-UHFFFAOYSA-N
XLogP11.52
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile?
The IUPAC name of 4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile (CID 146376153) is 4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile.
What is the SMILES notation for 4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile?
The canonical SMILES for 4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile is CC(C)(C)c1cc2c3cc4ccc(-c5ccc(C#N)cc5)cc4cc3n3c4cc5cc(-c6ccc(C#N)cc6)ccc5cc4c(c1)c23.
What is the InChIKey of 4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile?
The InChIKey is DSZMZFWHBUZSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3/c1-44(2,3)36-22-39-37-18-32-14-12-30(28-8-4-26(24-45)5-9-28)16-34(32)20-41(37)47-42-21-35-17-31(29-10-6-27(25-46)7-11-29)13-15-33(35)19-38(42)40(23-36)43(39)47/h4-23H,1-3H3.
What are the key properties of 4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile?
4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile has a molecular weight of 599.74 g/mol, XLogP of 11.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[14-tert-butyl-22-(4-cyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]benzonitrile is sourced from PubChem (CID 146376153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).