4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile

C74H52N6 — CID 138745329

About 4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile

4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile (PubChem CID 138745329) has the molecular formula C74H52N6 and a molecular weight of 1025.27 g/mol. Its IUPAC name is 4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile
• PubChem CID: 138745329
• Molecular Formula: C74H52N6
• Molecular Weight: 1025.27 g/mol
• Exact Mass: 1024.43
• IUPAC Name: 4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile
• SMILES: CC(C)c1ccc(N(c2ccc(C#N)cc2)c2cccc3c2c2cccc4c5c(-c6ccccc6)c6c(c(-c7ccccc7)c5n3c24)c2cccc3c4c(N(c5ccc(C#N)cc5)c5ccc(C(C)C)cc5)cccc4n6c32)cc1
• InChI: InChI=1S/C74H52N6/c1-45(2)49-31-39-55(40-32-49)77(53-35-27-47(43-75)28-36-53)61-23-13-25-63-67(61)57-19-11-21-59-69-66(52-17-9-6-10-18-52)74-70(65(51-15-7-5-8-16-51)73(69)79(63)71(57)59)60-22-12-20-58-68-62(24-14-26-64(68)80(74)72(58)60)78(54-37-29-48(44-76)30-38-54)56-41-33-50(34-42-56)46(3)4/h5-42,45-46H,1-4H3
• InChIKey: DJOISMKZMXPTTA-UHFFFAOYSA-N
• XLogP: 20.25
• TPSA: 62.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.27
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile?

The IUPAC name of 4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile (CID 138745329) is 4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile?

The canonical SMILES for 4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile is CC(C)c1ccc(N(c2ccc(C#N)cc2)c2cccc3c2c2cccc4c5c(-c6ccccc6)c6c(c(-c7ccccc7)c5n3c24)c2cccc3c4c(N(c5ccc(C#N)cc5)c5ccc(C(C)C)cc5)cccc4n6c32)cc1.

What is the InChIKey of 4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile?

The InChIKey is DJOISMKZMXPTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H52N6/c1-45(2)49-31-39-55(40-32-49)77(53-35-27-47(43-75)28-36-53)61-23-13-25-63-67(61)57-19-11-21-59-69-66(52-17-9-6-10-18-52)74-70(65(51-15-7-5-8-16-51)73(69)79(63)71(57)59)60-22-12-20-58-68-62(24-14-26-64(68)80(74)72(58)60)78(54-37-29-48(44-76)30-38-54)56-41-33-50(34-42-56)46(3)4/h5-42,45-46H,1-4H3.

What are the key properties of 4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile?

4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile has a molecular weight of 1025.27 g/mol, XLogP of 20.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[25-(4-cyano-N-(4-propan-2-ylphenyl)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]-4-propan-2-ylanilino)benzonitrile is sourced from PubChem (CID 138745329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).