10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile

C128H86F6N10O — CID 159648481

About 10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile

10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile (PubChem CID 159648481) has the molecular formula C128H86F6N10O and a molecular weight of 1894.15 g/mol. Its IUPAC name is 10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile.

Molecular Properties

• Compound Name: 10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile
• PubChem CID: 159648481
• Molecular Formula: C128H86F6N10O
• Molecular Weight: 1894.15 g/mol
• Exact Mass: 1892.69
• IUPAC Name: 10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile
• SMILES: CC1(C)c2ccccc2-c2cc3c4cnccc4n(-c4c(C(F)(F)F)cccc4C(F)(F)F)c3cc21.[C-]#[N+]c1cc(C#N)cc(C)c1-n1c2ccccc2c2cc3c(cc21)C1(c2ccccc2-c2ccccc21)c1ccccc1-3.[C-]#[N+]c1cc(C)cc(C#N)c1-n1c2ccccc2c2cc3c(cc21)Oc1ccccc1C3(C)C.[C-]#[N+]c1cc(C)cc(C)c1-n1c2ccccc2c2ccc3c(c21)-c1ccccc1C3(C)C
• InChI: InChI=1S/C40H23N3.C30H21N3O.C30H24N2.C28H18F6N2/c1-24-19-25(23-41)20-36(42-2)39(24)43-37-18-10-6-14-29(37)31-21-30-28-13-5-9-17-34(28)40(35(30)22-38(31)43)32-15-7-3-11-26(32)27-12-4-8-16-33(27)40;1-18-13-19(17-31)29(24(14-18)32-4)33-25-11-7-5-9-20(25)21-15-23-28(16-26(21)33)34-27-12-8-6-10-22(27)30(23,2)3;1-18-16-19(2)28(25(17-18)31-5)32-26-13-9-7-10-20(26)21-14-15-24-27(29(21)32)22-11-6-8-12-23(22)30(24,3)4;1-26(2)19-7-4-3-6-15(19)16-12-17-18-14-35-11-10-23(18)36(24(17)13-22(16)26)25-20(27(29,30)31)8-5-9-21(25)28(32,33)34/h3-22H,1H3;5-16H,1-3H3;6-17H,1-4H3;3-14H,1-2H3
• InChIKey: MRGKPZXKBKQOOX-UHFFFAOYSA-N
• XLogP: 34.58
• TPSA: 102.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1894.15
LogP ≤ 5	34.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile?

The IUPAC name of 10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile (CID 159648481) is 10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile.

What is the SMILES notation for 10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile?

The canonical SMILES for 10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile is CC1(C)c2ccccc2-c2cc3c4cnccc4n(-c4c(C(F)(F)F)cccc4C(F)(F)F)c3cc21.[C-]#[N+]c1cc(C#N)cc(C)c1-n1c2ccccc2c2cc3c(cc21)C1(c2ccccc2-c2ccccc21)c1ccccc1-3.[C-]#[N+]c1cc(C)cc(C#N)c1-n1c2ccccc2c2cc3c(cc21)Oc1ccccc1C3(C)C.[C-]#[N+]c1cc(C)cc(C)c1-n1c2ccccc2c2ccc3c(c21)-c1ccccc1C3(C)C.

What is the InChIKey of 10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile?

The InChIKey is MRGKPZXKBKQOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3.C30H21N3O.C30H24N2.C28H18F6N2/c1-24-19-25(23-41)20-36(42-2)39(24)43-37-18-10-6-14-29(37)31-21-30-28-13-5-9-17-34(28)40(35(30)22-38(31)43)32-15-7-3-11-26(32)27-12-4-8-16-33(27)40;1-18-13-19(17-31)29(24(14-18)32-4)33-25-11-7-5-9-20(25)21-15-23-28(16-26(21)33)34-27-12-8-6-10-22(27)30(23,2)3;1-18-16-19(2)28(25(17-18)31-5)32-26-13-9-7-10-20(26)21-14-15-24-27(29(21)32)22-11-6-8-12-23(22)30(24,3)4;1-26(2)19-7-4-3-6-15(19)16-12-17-18-14-35-11-10-23(18)36(24(17)13-22(16)26)25-20(27(29,30)31)8-5-9-21(25)28(32,33)34/h3-22H,1H3;5-16H,1-3H3;6-17H,1-4H3;3-14H,1-2H3.

What are the key properties of 10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile?

10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile has a molecular weight of 1894.15 g/mol, XLogP of 34.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2,6-bis(trifluoromethyl)phenyl]-14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene;2-(21,21-dimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3-isocyano-5-methylbenzonitrile;12-(2-isocyano-4,6-dimethylphenyl)-7,7-dimethylindeno[1,2-a]carbazole;3-isocyano-5-methyl-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile is sourced from PubChem (CID 159648481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).