4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile

C50H34N4O — CID 146506455

IUPAC4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)cc(-c3ccc(Oc4ccc(C5=N/C(c6ccccc6)=C\CC/C(c6ccccc6)=N\5)cc4)cc3)c2)cc1
InChIInChI=1S/C50H34N4O/c51-33-35-14-18-37(19-15-35)43-30-44(38-20-16-36(34-52)17-21-38)32-45(31-43)39-22-26-46(27-23-39)55-47-28-24-42(25-29-47)50-53-48(40-8-3-1-4-9-40)12-7-13-49(54-50)41-10-5-2-6-11-41/h1-6,8-12,14-32H,7,13H2/b48-12-,53-50-,54-49+
InChIKeyOVHQRFVXUUAXCH-SVQJJPLZSA-N
MW706.85 g/mol
LogP12.29
Rot. Bonds8

About 4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile

4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile (PubChem CID 146506455) has the molecular formula C50H34N4O and a molecular weight of 706.85 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile
PubChem CID146506455
Molecular FormulaC50H34N4O
Molecular Weight706.85 g/mol
Exact Mass706.27
IUPAC Name4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)cc(-c3ccc(Oc4ccc(C5=N/C(c6ccccc6)=C\CC/C(c6ccccc6)=N\5)cc4)cc3)c2)cc1
InChIInChI=1S/C50H34N4O/c51-33-35-14-18-37(19-15-35)43-30-44(38-20-16-36(34-52)17-21-38)32-45(31-43)39-22-26-46(27-23-39)55-47-28-24-42(25-29-47)50-53-48(40-8-3-1-4-9-40)12-7-13-49(54-50)41-10-5-2-6-11-41/h1-6,8-12,14-32H,7,13H2/b48-12-,53-50-,54-49+
InChIKeyOVHQRFVXUUAXCH-SVQJJPLZSA-N
XLogP12.29
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile (CID 146506455) is 4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)cc(-c3ccc(Oc4ccc(C5=N/C(c6ccccc6)=C\CC/C(c6ccccc6)=N\5)cc4)cc3)c2)cc1.
What is the InChIKey of 4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile?
The InChIKey is OVHQRFVXUUAXCH-SVQJJPLZSA-N. The full InChI is InChI=1S/C50H34N4O/c51-33-35-14-18-37(19-15-35)43-30-44(38-20-16-36(34-52)17-21-38)32-45(31-43)39-22-26-46(27-23-39)55-47-28-24-42(25-29-47)50-53-48(40-8-3-1-4-9-40)12-7-13-49(54-50)41-10-5-2-6-11-41/h1-6,8-12,14-32H,7,13H2/b48-12-,53-50-,54-49+.
What are the key properties of 4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile?
4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile has a molecular weight of 706.85 g/mol, XLogP of 12.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenyl)-5-[4-[4-[(7Z)-4,8-diphenyl-5,6-dihydro-1,3-diazocin-2-yl]phenoxy]phenyl]phenyl]benzonitrile is sourced from PubChem (CID 146506455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).