4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile

C60H48N4 — CID 130255816

About 4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile

4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile (PubChem CID 130255816) has the molecular formula C60H48N4 and a molecular weight of 825.07 g/mol. Its IUPAC name is 4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile
• PubChem CID: 130255816
• Molecular Formula: C60H48N4
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.39
• IUPAC Name: 4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile
• SMILES: Cc1ccccc1N1c2cc(-c3ccc(N)cc3)ccc2Cc2ccc(-c3ccc(C#N)cc3)cc2N(c2ccccc2C)c2cc1c1ccc3cc(C(C)(C)C)cc4ccc2c1c34
• InChI: InChI=1S/C60H48N4/c1-37-10-6-8-12-52(37)63-54-33-42(40-16-14-39(36-61)15-17-40)18-20-44(54)30-45-21-19-43(41-22-26-49(62)27-23-41)34-55(45)64(53-13-9-7-11-38(53)2)57-35-56(63)50-28-24-46-31-48(60(3,4)5)32-47-25-29-51(57)59(50)58(46)47/h6-29,31-35H,30,62H2,1-5H3
• InChIKey: LJNCLNBOANDJQX-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 56.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile?

The IUPAC name of 4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile (CID 130255816) is 4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile.

What is the SMILES notation for 4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile?

The canonical SMILES for 4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile is Cc1ccccc1N1c2cc(-c3ccc(N)cc3)ccc2Cc2ccc(-c3ccc(C#N)cc3)cc2N(c2ccccc2C)c2cc1c1ccc3cc(C(C)(C)C)cc4ccc2c1c34.

What is the InChIKey of 4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile?

The InChIKey is LJNCLNBOANDJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N4/c1-37-10-6-8-12-52(37)63-54-33-42(40-16-14-39(36-61)15-17-40)18-20-44(54)30-45-21-19-43(41-22-26-49(62)27-23-41)34-55(45)64(53-13-9-7-11-38(53)2)57-35-56(63)50-28-24-46-31-48(60(3,4)5)32-47-25-29-51(57)59(50)58(46)47/h6-29,31-35H,30,62H2,1-5H3.

What are the key properties of 4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile?

4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile has a molecular weight of 825.07 g/mol, XLogP of 16.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile is sourced from PubChem (CID 130255816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).