4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile

C67H37N — CID 145350838

About 4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile

4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile (PubChem CID 145350838) has the molecular formula C67H37N and a molecular weight of 856.04 g/mol. Its IUPAC name is 4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile
• PubChem CID: 145350838
• Molecular Formula: C67H37N
• Molecular Weight: 856.04 g/mol
• Exact Mass: 855.29
• IUPAC Name: 4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile
• SMILES: Cc1ccccc1-c1c2cc3c(cc2c(-c2ccccc2C)c2c4ccc5c6ccc7c8c(ccc(c9ccc(c12)c4c95)c86)-c1ccccc1-7)c1ccc(-c2ccc(C#N)cc2)c2cccc3c21
• InChI: InChI=1S/C67H37N/c1-35-10-3-5-12-39(35)60-57-32-55-45-17-9-16-44-41(38-20-18-37(34-68)19-21-38)22-23-52(59(44)45)56(55)33-58(57)61(40-13-6-4-11-36(40)2)67-54-31-29-51-49-27-25-47-43-15-8-7-14-42(43)46-24-26-48(63(49)62(46)47)50-28-30-53(66(60)67)65(54)64(50)51/h3-33H,1-2H3
• InChIKey: ZSKXREJVDOULJT-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.04
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile?

The IUPAC name of 4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile (CID 145350838) is 4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile.

What is the SMILES notation for 4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile?

The canonical SMILES for 4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile is Cc1ccccc1-c1c2cc3c(cc2c(-c2ccccc2C)c2c4ccc5c6ccc7c8c(ccc(c9ccc(c12)c4c95)c86)-c1ccccc1-7)c1ccc(-c2ccc(C#N)cc2)c2cccc3c21.

What is the InChIKey of 4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile?

The InChIKey is ZSKXREJVDOULJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H37N/c1-35-10-3-5-12-39(35)60-57-32-55-45-17-9-16-44-41(38-20-18-37(34-68)19-21-38)22-23-52(59(44)45)56(55)33-58(57)61(40-13-6-4-11-36(40)2)67-54-31-29-51-49-27-25-47-43-15-8-7-14-42(43)46-24-26-48(63(49)62(46)47)50-28-30-53(66(60)67)65(54)64(50)51/h3-33H,1-2H3.

What are the key properties of 4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile?

4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile has a molecular weight of 856.04 g/mol, XLogP of 18.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,19-bis(2-methylphenyl)-10-tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(41),2,4(18),5,7(46),8,10,12,14,16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaenyl]benzonitrile is sourced from PubChem (CID 145350838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).