4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile

C31H18N2 — CID 56649912

IUPAC4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc3ccccc3c3c2c2ccccc2c2[nH]c4ccccc4c23)cc1
InChIInChI=1S/C31H18N2/c32-18-19-13-15-20(16-14-19)26-17-21-7-1-2-8-22(21)29-28(26)23-9-3-4-10-24(23)31-30(29)25-11-5-6-12-27(25)33-31/h1-17,33H
InChIKeyFJMRNXWYUOWBAT-UHFFFAOYSA-N
MW418.50 g/mol
LogP8.32
Rot. Bonds1

About 4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile

4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile (PubChem CID 56649912) has the molecular formula C31H18N2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile.

Molecular Properties

Compound Name4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile
PubChem CID56649912
Molecular FormulaC31H18N2
Molecular Weight418.50 g/mol
Exact Mass418.15
IUPAC Name4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc3ccccc3c3c2c2ccccc2c2[nH]c4ccccc4c23)cc1
InChIInChI=1S/C31H18N2/c32-18-19-13-15-20(16-14-19)26-17-21-7-1-2-8-22(21)29-28(26)23-9-3-4-10-24(23)31-30(29)25-11-5-6-12-27(25)33-31/h1-17,33H
InChIKeyFJMRNXWYUOWBAT-UHFFFAOYSA-N
XLogP8.32
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile with MolForge

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Related Compounds

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CID 142925774
9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 123987784
19-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
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3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 102175677
3,21-diphenyl-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
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CID 151714314
19-(9H-carbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
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CID 146962110
11,12-dihydroindolo[2,3-a]carbazole-5,6-dicarbonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile?
The IUPAC name of 4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile (CID 56649912) is 4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile.
What is the SMILES notation for 4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile?
The canonical SMILES for 4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile is N#Cc1ccc(-c2cc3ccccc3c3c2c2ccccc2c2[nH]c4ccccc4c23)cc1.
What is the InChIKey of 4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile?
The InChIKey is FJMRNXWYUOWBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2/c32-18-19-13-15-20(16-14-19)26-17-21-7-1-2-8-22(21)29-28(26)23-9-3-4-10-24(23)31-30(29)25-11-5-6-12-27(25)33-31/h1-17,33H.
What are the key properties of 4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile?
4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile has a molecular weight of 418.50 g/mol, XLogP of 8.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-18-yl)benzonitrile is sourced from PubChem (CID 56649912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).