3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile

C40H17BrN4 — CID 156630015

IUPAC3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-c2c3c(c(-c4cccc(C#N)c4C#N)c4cc5ccccc5cc24)-c2ccc(Br)c4cccc-3c24)c1C#N
InChIInChI=1S/C40H17BrN4/c41-35-15-14-30-36-28(35)12-5-13-29(36)39-37(26-10-3-8-24(18-42)33(26)20-44)31-16-22-6-1-2-7-23(22)17-32(31)38(40(30)39)27-11-4-9-25(19-43)34(27)21-45/h1-17H
InChIKeyNDFLRQLKVPYVKF-UHFFFAOYSA-N
MW633.51 g/mol
LogP10.38
Rot. Bonds2

About 3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile

3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile (PubChem CID 156630015) has the molecular formula C40H17BrN4 and a molecular weight of 633.51 g/mol. Its IUPAC name is 3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile
PubChem CID156630015
Molecular FormulaC40H17BrN4
Molecular Weight633.51 g/mol
Exact Mass632.06
IUPAC Name3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-c2c3c(c(-c4cccc(C#N)c4C#N)c4cc5ccccc5cc24)-c2ccc(Br)c4cccc-3c24)c1C#N
InChIInChI=1S/C40H17BrN4/c41-35-15-14-30-36-28(35)12-5-13-29(36)39-37(26-10-3-8-24(18-42)33(26)20-44)31-16-22-6-1-2-7-23(22)17-32(31)38(40(30)39)27-11-4-9-25(19-43)34(27)21-45/h1-17H
InChIKeyNDFLRQLKVPYVKF-UHFFFAOYSA-N
XLogP10.38
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.51
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile (CID 156630015) is 3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile is N#Cc1cccc(-c2c3c(c(-c4cccc(C#N)c4C#N)c4cc5ccccc5cc24)-c2ccc(Br)c4cccc-3c24)c1C#N.
What is the InChIKey of 3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile?
The InChIKey is NDFLRQLKVPYVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H17BrN4/c41-35-15-14-30-36-28(35)12-5-13-29(36)39-37(26-10-3-8-24(18-42)33(26)20-44)31-16-22-6-1-2-7-23(22)17-32(31)38(40(30)39)27-11-4-9-25(19-43)34(27)21-45/h1-17H.
What are the key properties of 3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile?
3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile has a molecular weight of 633.51 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[21-bromo-14-(2,3-dicyanophenyl)-3-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 156630015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).