5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene

C116H70N4 — CID 146263382

About 5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene

5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene (PubChem CID 146263382) has the molecular formula C116H70N4 and a molecular weight of 1519.86 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene.

Molecular Properties

• Compound Name: 5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene
• PubChem CID: 146263382
• Molecular Formula: C116H70N4
• Molecular Weight: 1519.86 g/mol
• Exact Mass: 1518.56
• IUPAC Name: 5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene
• SMILES: Cc1cccc(C)c1-c1c2cc3c4cccc5c6ccccc6n(c3cc2c(-c2c(C)cc(-c3ccc(-c6c7cc8c9cccc%10c%11ccccc%11n(c8cc7c(-c7ccccc7-c7ccccc7)c7cc8c%11cccc%12c%13ccccc%13n(c8cc67)c%12%11)c%109)c(-c6ccccc6)c3)cc2C)c2cc3c6cccc7c8ccccc8n(c3cc12)c76)c54
• InChI: InChI=1S/C116H70N4/c1-63-26-21-27-64(2)107(63)111-93-57-89-84-44-24-40-80-75-36-16-20-49-102(75)120(115(80)84)106(89)62-98(93)112(94-58-90-85-45-25-41-81-74-35-15-19-48-101(74)119(116(81)85)105(90)61-97(94)111)108-65(3)52-70(53-66(108)4)69-50-51-77(86(54-69)68-30-9-6-10-31-68)110-92-56-88-83-43-23-39-79-72-33-13-17-46-99(72)117(114(79)83)103(88)59-95(92)109(76-37-12-11-32-71(76)67-28-7-5-8-29-67)91-55-87-82-42-22-38-78-73-34-14-18-47-100(73)118(113(78)82)104(87)60-96(91)110/h5-62H,1-4H3
• InChIKey: BYYRVZDWENVLQM-UHFFFAOYSA-N
• XLogP: 31.80
• TPSA: 17.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1519.86
LogP ≤ 5	31.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene?

The IUPAC name of 5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene (CID 146263382) is 5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene.

What is the SMILES notation for 5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene?

The canonical SMILES for 5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene is Cc1cccc(C)c1-c1c2cc3c4cccc5c6ccccc6n(c3cc2c(-c2c(C)cc(-c3ccc(-c6c7cc8c9cccc%10c%11ccccc%11n(c8cc7c(-c7ccccc7-c7ccccc7)c7cc8c%11cccc%12c%13ccccc%13n(c8cc67)c%12%11)c%109)c(-c6ccccc6)c3)cc2C)c2cc3c6cccc7c8ccccc8n(c3cc12)c76)c54.

What is the InChIKey of 5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene?

The InChIKey is BYYRVZDWENVLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H70N4/c1-63-26-21-27-64(2)107(63)111-93-57-89-84-44-24-40-80-75-36-16-20-49-102(75)120(115(80)84)106(89)62-98(93)112(94-58-90-85-45-25-41-81-74-35-15-19-48-101(74)119(116(81)85)105(90)61-97(94)111)108-65(3)52-70(53-66(108)4)69-50-51-77(86(54-69)68-30-9-6-10-31-68)110-92-56-88-83-43-23-39-79-72-33-13-17-46-99(72)117(114(79)83)103(88)59-95(92)109(76-37-12-11-32-71(76)67-28-7-5-8-29-67)91-55-87-82-42-22-38-78-73-34-14-18-47-100(73)118(113(78)82)104(87)60-96(91)110/h5-62H,1-4H3.

What are the key properties of 5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene?

5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene has a molecular weight of 1519.86 g/mol, XLogP of 31.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene is sourced from PubChem (CID 146263382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).