21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile

C62H41F6N3 — CID 138499305

About 21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile

21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile (PubChem CID 138499305) has the molecular formula C62H41F6N3 and a molecular weight of 942.02 g/mol. Its IUPAC name is 21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile.

Molecular Properties

• Compound Name: 21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile
• PubChem CID: 138499305
• Molecular Formula: C62H41F6N3
• Molecular Weight: 942.02 g/mol
• Exact Mass: 941.32
• IUPAC Name: 21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2cc3ccc2-c2cc(C#N)ccc2-n2c4ccccc4c4cc(ccc42)-c2c(C)cc(C)cc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2-3)c(C)c1
• InChI: InChI=1S/C62H41F6N3/c1-33-22-35(3)58(36(4)23-33)39-16-20-56-47(27-39)44-11-7-9-13-53(44)71(56)57-29-41-15-18-45(57)46-26-38(32-69)14-19-54(46)70-52-12-8-6-10-43(52)48-28-40(17-21-55(48)70)59-37(5)24-34(2)25-49(59)50-30-42(61(63,64)65)31-51(60(41)50)62(66,67)68/h6-31H,1-5H3
• InChIKey: BMBZHRXRPNZCEN-UHFFFAOYSA-N
• XLogP: 17.98
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.02
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile?

The IUPAC name of 21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile (CID 138499305) is 21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile.

What is the SMILES notation for 21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile?

The canonical SMILES for 21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile is Cc1cc(C)c(-c2ccc3c(c2)c2ccccc2n3-c2cc3ccc2-c2cc(C#N)ccc2-n2c4ccccc4c4cc(ccc42)-c2c(C)cc(C)cc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2-3)c(C)c1.

What is the InChIKey of 21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile?

The InChIKey is BMBZHRXRPNZCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41F6N3/c1-33-22-35(3)58(36(4)23-33)39-16-20-56-47(27-39)44-11-7-9-13-53(44)71(56)57-29-41-15-18-45(57)46-26-38(32-69)14-19-54(46)70-52-12-8-6-10-43(52)48-28-40(17-21-55(48)70)59-37(5)24-34(2)25-49(59)50-30-42(61(63,64)65)31-51(60(41)50)62(66,67)68/h6-31H,1-5H3.

What are the key properties of 21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile?

21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile has a molecular weight of 942.02 g/mol, XLogP of 17.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21,23-dimethyl-28,30-bis(trifluoromethyl)-34-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-8-azaoctacyclo[30.2.2.115,19.02,7.08,16.09,14.020,25.026,31]heptatriaconta-1(34),2(7),3,5,9,11,13,15,17,19(37),20,22,24,26(31),27,29,32,35-octadecaene-4-carbonitrile is sourced from PubChem (CID 138499305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).