3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile

C68H40N6 — CID 138745610

About 3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile

3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile (PubChem CID 138745610) has the molecular formula C68H40N6 and a molecular weight of 941.11 g/mol. Its IUPAC name is 3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile
• PubChem CID: 138745610
• Molecular Formula: C68H40N6
• Molecular Weight: 941.11 g/mol
• Exact Mass: 940.33
• IUPAC Name: 3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile
• SMILES: N#Cc1cccc(N(c2ccccc2)c2cccc3c2c2cccc4c5c(-c6ccccc6)c6c(c(-c7ccccc7)c5n3c24)c2cccc3c4c(N(c5ccccc5)c5cccc(C#N)c5)cccc4n6c32)c1
• InChI: InChI=1S/C68H40N6/c69-41-43-19-13-29-49(39-43)71(47-25-9-3-10-26-47)55-35-17-37-57-61(55)52-32-16-34-54-64-60(46-23-7-2-8-24-46)68-63(59(45-21-5-1-6-22-45)67(64)73(57)66(52)54)53-33-15-31-51-62-56(36-18-38-58(62)74(68)65(51)53)72(48-27-11-4-12-28-48)50-30-14-20-44(40-50)42-70/h1-40H
• InChIKey: RAARHTXCIKXYAJ-UHFFFAOYSA-N
• XLogP: 18.00
• TPSA: 62.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.11
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile?

The IUPAC name of 3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile (CID 138745610) is 3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile.

What is the SMILES notation for 3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile?

The canonical SMILES for 3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile is N#Cc1cccc(N(c2ccccc2)c2cccc3c2c2cccc4c5c(-c6ccccc6)c6c(c(-c7ccccc7)c5n3c24)c2cccc3c4c(N(c5ccccc5)c5cccc(C#N)c5)cccc4n6c32)c1.

What is the InChIKey of 3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile?

The InChIKey is RAARHTXCIKXYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40N6/c69-41-43-19-13-29-49(39-43)71(47-25-9-3-10-26-47)55-35-17-37-57-61(55)52-32-16-34-54-64-60(46-23-7-2-8-24-46)68-63(59(45-21-5-1-6-22-45)67(64)73(57)66(52)54)53-33-15-31-51-62-56(36-18-38-58(62)74(68)65(51)53)72(48-27-11-4-12-28-48)50-30-14-20-44(40-50)42-70/h1-40H.

What are the key properties of 3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile?

3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile has a molecular weight of 941.11 g/mol, XLogP of 18.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(N-[25-(N-(3-cyanophenyl)anilino)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaen-10-yl]anilino)benzonitrile is sourced from PubChem (CID 138745610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).