4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile

C52H27ClN2 — CID 118858271

IUPAC4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile
SMILESN#Cc1ccc(-c2c3c(c(-c4ccc(C#N)cc4)c4cc(-c5cc6ccccc6c6ccccc56)c(Cl)cc24)-c2cc4ccccc4c4cccc-3c24)cc1
InChIInChI=1S/C52H27ClN2/c53-47-27-45-44(26-43(47)42-24-34-8-1-3-10-36(34)38-12-5-6-13-39(38)42)48(32-20-16-30(28-54)17-21-32)52-46-25-35-9-2-4-11-37(35)40-14-7-15-41(50(40)46)51(52)49(45)33-22-18-31(29-55)19-23-33/h1-27H
InChIKeyAAAWHBIAYAHQQZ-UHFFFAOYSA-N
MW715.26 g/mol
LogP14.50
Rot. Bonds3

About 4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile

4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile (PubChem CID 118858271) has the molecular formula C52H27ClN2 and a molecular weight of 715.26 g/mol. Its IUPAC name is 4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile.

Molecular Properties

Compound Name4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile
PubChem CID118858271
Molecular FormulaC52H27ClN2
Molecular Weight715.26 g/mol
Exact Mass714.19
IUPAC Name4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile
SMILESN#Cc1ccc(-c2c3c(c(-c4ccc(C#N)cc4)c4cc(-c5cc6ccccc6c6ccccc56)c(Cl)cc24)-c2cc4ccccc4c4cccc-3c24)cc1
InChIInChI=1S/C52H27ClN2/c53-47-27-45-44(26-43(47)42-24-34-8-1-3-10-36(34)38-12-5-6-13-39(38)42)48(32-20-16-30(28-54)17-21-32)52-46-25-35-9-2-4-11-37(35)40-14-7-15-41(50(40)46)51(52)49(45)33-22-18-31(29-55)19-23-33/h1-27H
InChIKeyAAAWHBIAYAHQQZ-UHFFFAOYSA-N
XLogP14.50
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.26
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile with MolForge

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Related Compounds

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19-naphthalen-1-yl-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
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heptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20(25),21,23,26-tetradecaene-22-carbonitrile
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4-[21-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-14-(4-cyanophenyl)-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]benzonitrile
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4-(6-fluoranthen-3-ylnaphthalen-2-yl)benzonitrile;3-[3-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]fluoranthene;4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile?
The IUPAC name of 4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile (CID 118858271) is 4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile.
What is the SMILES notation for 4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile?
The canonical SMILES for 4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile is N#Cc1ccc(-c2c3c(c(-c4ccc(C#N)cc4)c4cc(-c5cc6ccccc6c6ccccc56)c(Cl)cc24)-c2cc4ccccc4c4cccc-3c24)cc1.
What is the InChIKey of 4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile?
The InChIKey is AAAWHBIAYAHQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H27ClN2/c53-47-27-45-44(26-43(47)42-24-34-8-1-3-10-36(34)38-12-5-6-13-39(38)42)48(32-20-16-30(28-54)17-21-32)52-46-25-35-9-2-4-11-37(35)40-14-7-15-41(50(40)46)51(52)49(45)33-22-18-31(29-55)19-23-33/h1-27H.
What are the key properties of 4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile?
4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile has a molecular weight of 715.26 g/mol, XLogP of 14.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[18-chloro-15-(4-cyanophenyl)-19-phenanthren-9-yl-22-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaenyl]benzonitrile is sourced from PubChem (CID 118858271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).