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

C61H29F6N7 — CID 138499701

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

5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 138499701) has the molecular formula C61H29F6N7 and a molecular weight of 973.94 g/mol. Its IUPAC name is 5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 138499701
• Molecular Formula: C61H29F6N7
• Molecular Weight: 973.94 g/mol
• Exact Mass: 973.24
• IUPAC Name: 5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-c4cc(C#N)cc(C#N)c4)ccc32)c1
• InChI: InChI=1S/C61H29F6N7/c62-60(63,64)46-24-45(25-47(29-46)61(65,66)67)42-12-15-57(73-54-7-3-1-5-48(54)51-26-40(10-14-56(51)73)43-19-36(31-69)17-37(20-43)32-70)53(28-42)50-13-9-35(30-68)23-59(50)74-55-8-4-2-6-49(55)52-27-41(11-16-58(52)74)44-21-38(33-71)18-39(22-44)34-72/h1-29H
• InChIKey: IBCWSNDIKOXVQZ-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 5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 138499701) is 5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2-c2ccc(C#N)cc2-n2c3ccccc3c3cc(-c4cc(C#N)cc(C#N)c4)ccc32)c1.

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

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

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

5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]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 5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 138499701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).