4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile

C55H32N2 — CID 152885616

IUPAC4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4c4cc6c(cc54)c4cc5cc7ccccc7cc5cc4n6-c4ccccc4)ccc3c2)cc1
InChIInChI=1S/C55H32N2/c56-33-34-14-16-35(17-15-34)38-18-19-40-25-41(21-20-39(40)24-38)42-22-23-48-49(28-42)46-12-6-7-13-47(46)51-32-55-53(31-50(48)51)52-29-43-26-36-8-4-5-9-37(36)27-44(43)30-54(52)57(55)45-10-2-1-3-11-45/h1-32H
InChIKeyUCIMVJQKMHGXOM-UHFFFAOYSA-N
MW720.88 g/mol
LogP14.91
Rot. Bonds3

About 4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile

4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile (PubChem CID 152885616) has the molecular formula C55H32N2 and a molecular weight of 720.88 g/mol. Its IUPAC name is 4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile
PubChem CID152885616
Molecular FormulaC55H32N2
Molecular Weight720.88 g/mol
Exact Mass720.26
IUPAC Name4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4c4cc6c(cc54)c4cc5cc7ccccc7cc5cc4n6-c4ccccc4)ccc3c2)cc1
InChIInChI=1S/C55H32N2/c56-33-34-14-16-35(17-15-34)38-18-19-40-25-41(21-20-39(40)24-38)42-22-23-48-49(28-42)46-12-6-7-13-47(46)51-32-55-53(31-50(48)51)52-29-43-26-36-8-4-5-9-37(36)27-44(43)30-54(52)57(55)45-10-2-1-3-11-45/h1-32H
InChIKeyUCIMVJQKMHGXOM-UHFFFAOYSA-N
XLogP14.91
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile (CID 152885616) is 4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3cc(-c4ccc5c(c4)c4ccccc4c4cc6c(cc54)c4cc5cc7ccccc7cc5cc4n6-c4ccccc4)ccc3c2)cc1.
What is the InChIKey of 4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile?
The InChIKey is UCIMVJQKMHGXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N2/c56-33-34-14-16-35(17-15-34)38-18-19-40-25-41(21-20-39(40)24-38)42-22-23-48-49(28-42)46-12-6-7-13-47(46)51-32-55-53(31-50(48)51)52-29-43-26-36-8-4-5-9-37(36)27-44(43)30-54(52)57(55)45-10-2-1-3-11-45/h1-32H.
What are the key properties of 4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile?
4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile has a molecular weight of 720.88 g/mol, XLogP of 14.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(33-phenyl-33-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10(15),11,13,16,19,21,23,25,27,29,31-hexadecaen-12-yl)naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 152885616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).