4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile

C50H28N2O2 — CID 163552093

IUPAC4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4c5oc6ccccc6c5nc5c4oc4ccccc45)c3)c2)cc1
InChIInChI=1S/C50H28N2O2/c51-29-30-20-22-31(23-21-30)32-11-9-12-33(24-32)35-25-36(43-28-34-10-1-2-13-38(34)39-14-3-4-15-40(39)43)27-37(26-35)46-49-47(41-16-5-7-18-44(41)53-49)52-48-42-17-6-8-19-45(42)54-50(46)48/h1-28H
InChIKeyCBWOAPQEDVJVAT-UHFFFAOYSA-N
MW688.79 g/mol
LogP13.73
Rot. Bonds4

About 4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile

4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile (PubChem CID 163552093) has the molecular formula C50H28N2O2 and a molecular weight of 688.79 g/mol. Its IUPAC name is 4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile
PubChem CID163552093
Molecular FormulaC50H28N2O2
Molecular Weight688.79 g/mol
Exact Mass688.22
IUPAC Name4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4c5oc6ccccc6c5nc5c4oc4ccccc45)c3)c2)cc1
InChIInChI=1S/C50H28N2O2/c51-29-30-20-22-31(23-21-30)32-11-9-12-33(24-32)35-25-36(43-28-34-10-1-2-13-38(34)39-14-3-4-15-40(39)43)27-37(26-35)46-49-47(41-16-5-7-18-44(41)53-49)52-48-42-17-6-8-19-45(42)54-50(46)48/h1-28H
InChIKeyCBWOAPQEDVJVAT-UHFFFAOYSA-N
XLogP13.73
TPSA62.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile with MolForge

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Related Compounds

12-(3-phenanthren-9-ylphenyl)-10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 163499013
4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile
CID 155711991
4-(3-dibenzofuran-4-ylphenyl)benzonitrile
CID 90393148
4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile
CID 164784995
4-phenanthren-9-ylbenzonitrile
CID 89027020
4-(3-dibenzofuran-2-yl-5-dibenzofuran-4-ylphenyl)benzonitrile
CID 70847285
3-dibenzofuran-4-yl-5-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]benzonitrile
CID 90393086
3-dibenzofuran-4-yl-5-[3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 90393083
4-[3-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)phenyl]benzonitrile
CID 70847349
3-[4-[4,6-di(phenanthren-9-yl)-1,3-benzoxazol-2-yl]phenyl]benzonitrile
CID 162366667
4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
CID 89036157
4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile
CID 167085225

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile (CID 163552093) is 4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(-c4c5oc6ccccc6c5nc5c4oc4ccccc45)c3)c2)cc1.
What is the InChIKey of 4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile?
The InChIKey is CBWOAPQEDVJVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2O2/c51-29-30-20-22-31(23-21-30)32-11-9-12-33(24-32)35-25-36(43-28-34-10-1-2-13-38(34)39-14-3-4-15-40(39)43)27-37(26-35)46-49-47(41-16-5-7-18-44(41)53-49)52-48-42-17-6-8-19-45(42)54-50(46)48/h1-28H.
What are the key properties of 4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile?
4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile has a molecular weight of 688.79 g/mol, XLogP of 13.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)-5-phenanthren-9-ylphenyl]phenyl]benzonitrile is sourced from PubChem (CID 163552093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).