4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile

C59H48N4 — CID 121432594

About 4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile

4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile (PubChem CID 121432594) has the molecular formula C59H48N4 and a molecular weight of 813.06 g/mol. Its IUPAC name is 4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile
• PubChem CID: 121432594
• Molecular Formula: C59H48N4
• Molecular Weight: 813.06 g/mol
• Exact Mass: 812.39
• IUPAC Name: 4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile
• SMILES: CC(C)(C)C1(C(C)(C)C)c2cc3cc(N(c4ccccc4)c4ccc(C#N)cc4)ccc3cc2-c2c1c1ccc(N(c3ccccc3)c3ccc(C#N)cc3)cc1c1ccccc21
• InChI: InChI=1S/C59H48N4/c1-57(2,3)59(58(4,5)6)54-35-42-33-47(62(43-15-9-7-10-16-43)45-26-21-39(37-60)22-27-45)30-25-41(42)34-53(54)55-50-20-14-13-19-49(50)52-36-48(31-32-51(52)56(55)59)63(44-17-11-8-12-18-44)46-28-23-40(38-61)24-29-46/h7-36H,1-6H3
• InChIKey: MJRZFIUMTDHCNL-UHFFFAOYSA-N
• XLogP: 16.19
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.06
LogP ≤ 5	16.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile?

The IUPAC name of 4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile (CID 121432594) is 4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile.

What is the SMILES notation for 4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile?

The canonical SMILES for 4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile is CC(C)(C)C1(C(C)(C)C)c2cc3cc(N(c4ccccc4)c4ccc(C#N)cc4)ccc3cc2-c2c1c1ccc(N(c3ccccc3)c3ccc(C#N)cc3)cc1c1ccccc21.

What is the InChIKey of 4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile?

The InChIKey is MJRZFIUMTDHCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48N4/c1-57(2,3)59(58(4,5)6)54-35-42-33-47(62(43-15-9-7-10-16-43)45-26-21-39(37-60)22-27-45)30-25-41(42)34-53(54)55-50-20-14-13-19-49(50)52-36-48(31-32-51(52)56(55)59)63(44-17-11-8-12-18-44)46-28-23-40(38-61)24-29-46/h7-36H,1-6H3.

What are the key properties of 4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile?

4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile has a molecular weight of 813.06 g/mol, XLogP of 16.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[25,25-ditert-butyl-5-(N-(4-cyanophenyl)anilino)-20-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile is sourced from PubChem (CID 121432594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).