3-(N-[23-(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-8-yl]anilino)benzonitrile

C68H40N6 — CID 138745891

About 3-(N-[23-(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-8-yl]anilino)benzonitrile

3-(N-[23-(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-8-yl]anilino)benzonitrile (PubChem CID 138745891) has the molecular formula C68H40N6 and a molecular weight of 941.11 g/mol. Its IUPAC name is 3-(N-[23-(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-8-yl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 3-(N-[23-(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-8-yl]anilino)benzonitrile
• PubChem CID: 138745891
• Molecular Formula: C68H40N6
• Molecular Weight: 941.11 g/mol
• Exact Mass: 940.33
• IUPAC Name: 3-(N-[23-(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-8-yl]anilino)benzonitrile
• SMILES: N#Cc1cccc(N(c2ccccc2)c2ccc3c4cccc5c6c(-c7ccccc7)c7c(c(-c8ccccc8)c6n(c3c2)c45)c2cccc3c4ccc(N(c5ccccc5)c5cccc(C#N)c5)cc4n7c32)c1
• InChI: InChI=1S/C68H40N6/c69-41-43-17-13-27-49(37-43)71(47-23-9-3-10-24-47)51-33-35-53-56-30-16-32-58-64-62(46-21-7-2-8-22-46)68-63(61(45-19-5-1-6-20-45)67(64)73(66(56)58)59(53)39-51)57-31-15-29-55-54-36-34-52(40-60(54)74(68)65(55)57)72(48-25-11-4-12-26-48)50-28-14-18-44(38-50)42-70/h1-40H
• InChIKey: VCUWIPBVRPJFOT-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-[23-(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-8-yl]anilino)benzonitrile?

The IUPAC name of 3-(N-[23-(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-8-yl]anilino)benzonitrile (CID 138745891) is 3-(N-[23-(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-8-yl]anilino)benzonitrile.

What is the SMILES notation for 3-(N-[23-(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-8-yl]anilino)benzonitrile?

The canonical SMILES for 3-(N-[23-(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-8-yl]anilino)benzonitrile is N#Cc1cccc(N(c2ccccc2)c2ccc3c4cccc5c6c(-c7ccccc7)c7c(c(-c8ccccc8)c6n(c3c2)c45)c2cccc3c4ccc(N(c5ccccc5)c5cccc(C#N)c5)cc4n7c32)c1.

What is the InChIKey of 3-(N-[23-(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-8-yl]anilino)benzonitrile?

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

What are the key properties of 3-(N-[23-(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-8-yl]anilino)benzonitrile?

3-(N-[23-(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-8-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-[23-(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-8-yl]anilino)benzonitrile is sourced from PubChem (CID 138745891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).