4-(N-[25-(N-(4-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 138745608

About 4-(N-[25-(N-(4-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

4-(N-[25-(N-(4-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 138745608) has the molecular formula C68H40N6 and a molecular weight of 941.11 g/mol. Its IUPAC name is 4-(N-[25-(N-(4-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: 4-(N-[25-(N-(4-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: 138745608
• Molecular Formula: C68H40N6
• Molecular Weight: 941.11 g/mol
• Exact Mass: 940.33
• IUPAC Name: 4-(N-[25-(N-(4-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#Cc1ccc(N(c2ccccc2)c2cccc3c2c2cccc4c5c(-c6ccccc6)c6c(c(-c7ccccc7)c5n3c24)c2cccc3c4c(N(c5ccccc5)c5ccc(C#N)cc5)cccc4n6c32)cc1
• InChI: InChI=1S/C68H40N6/c69-41-43-33-37-49(38-34-43)71(47-21-9-3-10-22-47)55-29-15-31-57-61(55)52-26-14-28-54-64-60(46-19-7-2-8-20-46)68-63(59(45-17-5-1-6-18-45)67(64)73(57)66(52)54)53-27-13-25-51-62-56(30-16-32-58(62)74(68)65(51)53)72(48-23-11-4-12-24-48)50-39-35-44(42-70)36-40-50/h1-40H
• InChIKey: QVYNBOGIFXXTHG-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 4-(N-[25-(N-(4-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 4-(N-[25-(N-(4-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 138745608) is 4-(N-[25-(N-(4-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 4-(N-[25-(N-(4-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 4-(N-[25-(N-(4-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#Cc1ccc(N(c2ccccc2)c2cccc3c2c2cccc4c5c(-c6ccccc6)c6c(c(-c7ccccc7)c5n3c24)c2cccc3c4c(N(c5ccccc5)c5ccc(C#N)cc5)cccc4n6c32)cc1.

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

What are the key properties of 4-(N-[25-(N-(4-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?

4-(N-[25-(N-(4-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 4-(N-[25-(N-(4-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 138745608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).