2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile

C59H48N4 — CID 140725458

About 2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile

2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile (PubChem CID 140725458) has the molecular formula C59H48N4 and a molecular weight of 813.06 g/mol. Its IUPAC name is 2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile
• PubChem CID: 140725458
• Molecular Formula: C59H48N4
• Molecular Weight: 813.06 g/mol
• Exact Mass: 812.39
• IUPAC Name: 2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile
• SMILES: [C-]#[N+]c1ccccc1N(c1ccccc1)c1ccc2c3c(c4ccccc4c2c1)-c1c(cc(N(c2ccccc2)c2ccccc2C#N)c2ccccc12)C3(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C59H48N4/c1-57(2,3)59(58(4,5)6)49-37-53(63(41-25-12-9-13-26-41)51-32-20-14-22-39(51)38-60)44-28-16-18-30-46(44)54(49)55-45-29-17-15-27-43(45)48-36-42(34-35-47(48)56(55)59)62(40-23-10-8-11-24-40)52-33-21-19-31-50(52)61-7/h8-37H,1-6H3
• InChIKey: NXWWCIVUPCTEQU-UHFFFAOYSA-N
• XLogP: 16.87
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.06
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile?

The IUPAC name of 2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile (CID 140725458) is 2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]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 2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile?

The canonical SMILES for 2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile is [C-]#[N+]c1ccccc1N(c1ccccc1)c1ccc2c3c(c4ccccc4c2c1)-c1c(cc(N(c2ccccc2)c2ccccc2C#N)c2ccccc12)C3(C(C)(C)C)C(C)(C)C.

What is the InChIKey of 2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile?

The InChIKey is NXWWCIVUPCTEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48N4/c1-57(2,3)59(58(4,5)6)49-37-53(63(41-25-12-9-13-26-41)51-32-20-14-22-39(51)38-60)44-28-16-18-30-46(44)54(49)55-45-29-17-15-27-43(45)48-36-42(34-35-47(48)56(55)59)62(40-23-10-8-11-24-40)52-33-21-19-31-50(52)61-7/h8-37H,1-6H3.

What are the key properties of 2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile?

2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]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 16.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[25,25-ditert-butyl-5-(N-(2-isocyanophenyl)anilino)-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl]anilino)benzonitrile is sourced from PubChem (CID 140725458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).