4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile

C53H30N4 — CID 67472777

IUPAC4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)cc(C3(c4cc(-c5ccc(C#N)cc5)cc(-c5ccc(C#N)cc5)c4)c4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C53H30N4/c54-31-35-9-17-39(18-10-35)43-25-44(40-19-11-36(32-55)12-20-40)28-47(27-43)53(51-7-3-1-5-49(51)50-6-2-4-8-52(50)53)48-29-45(41-21-13-37(33-56)14-22-41)26-46(30-48)42-23-15-38(34-57)16-24-42/h1-30H
InChIKeyBWQBOUCCFATPQA-UHFFFAOYSA-N
MW722.85 g/mol
LogP12.20
Rot. Bonds6

About 4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile

4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile (PubChem CID 67472777) has the molecular formula C53H30N4 and a molecular weight of 722.85 g/mol. Its IUPAC name is 4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile
PubChem CID67472777
Molecular FormulaC53H30N4
Molecular Weight722.85 g/mol
Exact Mass722.25
IUPAC Name4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)cc(C3(c4cc(-c5ccc(C#N)cc5)cc(-c5ccc(C#N)cc5)c4)c4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C53H30N4/c54-31-35-9-17-39(18-10-35)43-25-44(40-19-11-36(32-55)12-20-40)28-47(27-43)53(51-7-3-1-5-49(51)50-6-2-4-8-52(50)53)48-29-45(41-21-13-37(33-56)14-22-41)26-46(30-48)42-23-15-38(34-57)16-24-42/h1-30H
InChIKeyBWQBOUCCFATPQA-UHFFFAOYSA-N
XLogP12.20
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile
CID 70792678
cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile
CID 175860116
4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146539220
4-[4-[5'-(3,5-diphenylphenyl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzonitrile
CID 146362644
4-[2-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 155767757
4-[4-[9-[4-(4-cyanophenoxy)phenyl]fluoren-9-yl]phenoxy]benzonitrile
CID 16744152
4-[3-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]benzonitrile
CID 138573885
4-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]benzonitrile
CID 138573993
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
CID 137413695
4-[9,9-diphenyl-3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]fluoren-2-yl]benzonitrile;4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile;4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]benzonitrile
CID 159116328
2-[3-[9-[3,5-bis[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]-5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine
CID 88886282
3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146539072

Frequently Asked Questions

What is the IUPAC name of 4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile?
The IUPAC name of 4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile (CID 67472777) is 4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)cc(C3(c4cc(-c5ccc(C#N)cc5)cc(-c5ccc(C#N)cc5)c4)c4ccccc4-c4ccccc43)c2)cc1.
What is the InChIKey of 4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile?
The InChIKey is BWQBOUCCFATPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N4/c54-31-35-9-17-39(18-10-35)43-25-44(40-19-11-36(32-55)12-20-40)28-47(27-43)53(51-7-3-1-5-49(51)50-6-2-4-8-52(50)53)48-29-45(41-21-13-37(33-56)14-22-41)26-46(30-48)42-23-15-38(34-57)16-24-42/h1-30H.
What are the key properties of 4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile?
4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile has a molecular weight of 722.85 g/mol, XLogP of 12.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 67472777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).