3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile

C59H36F2N4 — CID 163831396

About 3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile

3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile (PubChem CID 163831396) has the molecular formula C59H36F2N4 and a molecular weight of 838.96 g/mol. Its IUPAC name is 3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile.

Molecular Properties

• Compound Name: 3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile
• PubChem CID: 163831396
• Molecular Formula: C59H36F2N4
• Molecular Weight: 838.96 g/mol
• Exact Mass: 838.29
• IUPAC Name: 3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-c2cccc(-c3ccc(F)cc3)c2)c(C#N)c2c1-c1cccc(c1)-c1ccc(F)cc1-c1ccc3c(c1)c1cc(C)ccc1n3-2
• InChI: InChI=1S/C59H36F2N4/c1-33-10-20-52-46(24-33)47-25-34(2)11-21-53(47)64(52)58-50(31-62)56(40-8-4-6-37(27-40)36-13-16-42(60)17-14-36)51(32-63)59-57(58)41-9-5-7-38(28-41)44-19-18-43(61)30-45(44)39-15-23-55-49(29-39)48-26-35(3)12-22-54(48)65(55)59/h4-30H,1-3H3
• InChIKey: ODXVHJYCZXCWSY-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.96
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile?

The IUPAC name of 3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile (CID 163831396) is 3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile.

What is the SMILES notation for 3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile?

The canonical SMILES for 3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-c2cccc(-c3ccc(F)cc3)c2)c(C#N)c2c1-c1cccc(c1)-c1ccc(F)cc1-c1ccc3c(c1)c1cc(C)ccc1n3-2.

What is the InChIKey of 3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile?

The InChIKey is ODXVHJYCZXCWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36F2N4/c1-33-10-20-52-46(24-33)47-25-34(2)11-21-53(47)64(52)58-50(31-62)56(40-8-4-6-37(27-40)36-13-16-42(60)17-14-36)51(32-63)59-57(58)41-9-5-7-38(28-41)44-19-18-43(61)30-45(44)39-15-23-55-49(29-39)48-26-35(3)12-22-54(48)65(55)59/h4-30H,1-3H3.

What are the key properties of 3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile?

3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile has a molecular weight of 838.96 g/mol, XLogP of 15.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile is sourced from PubChem (CID 163831396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).