4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

C61H29F6N7 — CID 138499082

About 4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 138499082) has the molecular formula C61H29F6N7 and a molecular weight of 973.94 g/mol. Its IUPAC name is 4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 138499082
• Molecular Formula: C61H29F6N7
• Molecular Weight: 973.94 g/mol
• Exact Mass: 973.24
• IUPAC Name: 4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)ccc2-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4C#N)ccc32)c(C#N)c1
• InChI: InChI=1S/C61H29F6N7/c62-60(63,64)43-15-20-46(53(29-43)61(65,66)67)40-12-19-50(59(28-40)74-55-8-4-2-6-48(55)52-27-39(14-22-57(52)74)45-17-10-36(31-69)24-42(45)34-72)49-18-11-37(32-70)25-58(49)73-54-7-3-1-5-47(54)51-26-38(13-21-56(51)73)44-16-9-35(30-68)23-41(44)33-71/h1-29H
• InChIKey: CWALZSOFFFXZQO-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 128.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.94
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 138499082) is 4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)ccc2-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4C#N)ccc32)c(C#N)c1.

What is the InChIKey of 4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The InChIKey is CWALZSOFFFXZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H29F6N7/c62-60(63,64)43-15-20-46(53(29-43)61(65,66)67)40-12-19-50(59(28-40)74-55-8-4-2-6-48(55)52-27-39(14-22-57(52)74)45-17-10-36(31-69)24-42(45)34-72)49-18-11-37(32-70)25-58(49)73-54-7-3-1-5-47(54)51-26-38(13-21-56(51)73)44-16-9-35(30-68)23-41(44)33-71/h1-29H.

What are the key properties of 4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 973.94 g/mol, XLogP of 15.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 138499082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).