2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile

C49H27N3O2 — CID 165387664

IUPAC2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(N3C4=C(Oc5ccccc53)C3(c5ccccc5-c5cc(-c6ccccc6C#N)ccc53)c3oc5ccccc5c34)cc2)cc1
InChIInChI=1S/C49H27N3O2/c50-28-30-17-19-31(20-18-30)32-21-24-35(25-22-32)52-42-14-6-8-16-44(42)54-48-46(52)45-38-12-4-7-15-43(38)53-47(45)49(48)40-13-5-3-11-37(40)39-27-33(23-26-41(39)49)36-10-2-1-9-34(36)29-51/h1-27H
InChIKeyHRWMMVNUSAUIPP-UHFFFAOYSA-N
MW689.77 g/mol
LogP11.74
Rot. Bonds3

About 2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile

2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile (PubChem CID 165387664) has the molecular formula C49H27N3O2 and a molecular weight of 689.77 g/mol. Its IUPAC name is 2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile.

Molecular Properties

Compound Name2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile
PubChem CID165387664
Molecular FormulaC49H27N3O2
Molecular Weight689.77 g/mol
Exact Mass689.21
IUPAC Name2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(N3C4=C(Oc5ccccc53)C3(c5ccccc5-c5cc(-c6ccccc6C#N)ccc53)c3oc5ccccc5c34)cc2)cc1
InChIInChI=1S/C49H27N3O2/c50-28-30-17-19-31(20-18-30)32-21-24-35(25-22-32)52-42-14-6-8-16-44(42)54-48-46(52)45-38-12-4-7-15-43(38)53-47(45)49(48)40-13-5-3-11-37(40)39-27-33(23-26-41(39)49)36-10-2-1-9-34(36)29-51/h1-27H
InChIKeyHRWMMVNUSAUIPP-UHFFFAOYSA-N
XLogP11.74
TPSA73.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.77
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile with MolForge

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Related Compounds

3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile
CID 165387657
4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenylspiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]
CID 165387658
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]
CID 165387576
2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile
CID 165387628
10-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-10'-ylphenyl)phenothiazine
CID 134551337
4-(3'-carbazol-9-ylspiro[acridine-9,9'-fluorene]-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-(3'-dibenzofuran-2-ylspiro[acridine-9,9'-fluorene]-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 162070652
4-phenyl-2-(4-phenylphenyl)-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-10'-ylphenyl)pyrimidine;4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-8'-ylphenyl)pyrimidine;4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-3-ylpyrimidine
CID 161342910
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
4-(10-phenylspiro[acridine-9,9'-fluorene]-1'-yl)benzonitrile
CID 140910428
10-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]-6'-ylphenoxazine
CID 171799143
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9-oxa-13-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]
CID 165387682
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]
CID 165387671

Frequently Asked Questions

What is the IUPAC name of 2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile?
The IUPAC name of 2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile (CID 165387664) is 2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile.
What is the SMILES notation for 2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile?
The canonical SMILES for 2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile is N#Cc1ccc(-c2ccc(N3C4=C(Oc5ccccc53)C3(c5ccccc5-c5cc(-c6ccccc6C#N)ccc53)c3oc5ccccc5c34)cc2)cc1.
What is the InChIKey of 2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile?
The InChIKey is HRWMMVNUSAUIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N3O2/c50-28-30-17-19-31(20-18-30)32-21-24-35(25-22-32)52-42-14-6-8-16-44(42)54-48-46(52)45-38-12-4-7-15-43(38)53-47(45)49(48)40-13-5-3-11-37(40)39-27-33(23-26-41(39)49)36-10-2-1-9-34(36)29-51/h1-27H.
What are the key properties of 2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile?
2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile has a molecular weight of 689.77 g/mol, XLogP of 11.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile is sourced from PubChem (CID 165387664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).