3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile

C71H41F15N4 — CID 159354839

About 3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile

3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile (PubChem CID 159354839) has the molecular formula C71H41F15N4 and a molecular weight of 1235.11 g/mol. Its IUPAC name is 3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile
• PubChem CID: 159354839
• Molecular Formula: C71H41F15N4
• Molecular Weight: 1235.11 g/mol
• Exact Mass: 1234.31
• IUPAC Name: 3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3cc(-c4ccc(C(F)(F)F)cc4C)ccc3c3ccc(-c4ccc(C)cc4C(F)(F)F)cc32)c(-n2c3cc(-c4ccc(C)cc4C(F)(F)F)ccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)cc1-c1cc(C)cc(C#N)c1
• InChI: InChI=1S/C71H41F15N4/c1-36-6-14-49(57(24-36)69(78,79)80)42-9-17-53-54-19-11-44(51-21-13-47(68(75,76)77)32-59(51)71(84,85)86)31-63(54)89(62(53)29-42)65-33-56(45-23-38(3)22-40(27-45)35-87)60(88-5)34-66(65)90-61-28-41(48-20-12-46(26-39(48)4)67(72,73)74)8-16-52(61)55-18-10-43(30-64(55)90)50-15-7-37(2)25-58(50)70(81,82)83/h6-34H,1-4H3
• InChIKey: HFHSCIDBBAIVNB-UHFFFAOYSA-N
• XLogP: 22.97
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1235.11
LogP ≤ 5	22.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile?

The IUPAC name of 3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile (CID 159354839) is 3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile.

What is the SMILES notation for 3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile?

The canonical SMILES for 3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile is [C-]#[N+]c1cc(-n2c3cc(-c4ccc(C(F)(F)F)cc4C)ccc3c3ccc(-c4ccc(C)cc4C(F)(F)F)cc32)c(-n2c3cc(-c4ccc(C)cc4C(F)(F)F)ccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)cc1-c1cc(C)cc(C#N)c1.

What is the InChIKey of 3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile?

The InChIKey is HFHSCIDBBAIVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H41F15N4/c1-36-6-14-49(57(24-36)69(78,79)80)42-9-17-53-54-19-11-44(51-21-13-47(68(75,76)77)32-59(51)71(84,85)86)31-63(54)89(62(53)29-42)65-33-56(45-23-38(3)22-40(27-45)35-87)60(88-5)34-66(65)90-61-28-41(48-20-12-46(26-39(48)4)67(72,73)74)8-16-52(61)55-18-10-43(30-64(55)90)50-15-7-37(2)25-58(50)70(81,82)83/h6-34H,1-4H3.

What are the key properties of 3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile?

3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile has a molecular weight of 1235.11 g/mol, XLogP of 22.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-2-isocyano-4-[2-[2-methyl-4-(trifluoromethyl)phenyl]-7-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-5-methylbenzonitrile is sourced from PubChem (CID 159354839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).