1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene

C78H52 — CID 143451499

About 1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene

1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene (PubChem CID 143451499) has the molecular formula C78H52 and a molecular weight of 989.27 g/mol. Its IUPAC name is 1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene.

Molecular Properties

• Compound Name: 1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene
• PubChem CID: 143451499
• Molecular Formula: C78H52
• Molecular Weight: 989.27 g/mol
• Exact Mass: 988.41
• IUPAC Name: 1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene
• SMILES: Cc1ccccc1.Cc1ccccc1-c1ccccc1.c1ccc(-c2ccccc2-c2c3c(cc4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c48)c75)-c2cc3ccccc3c(-c3ccccc3)c2-6)cc1
• InChI: InChI=1S/C58H32.C13H12.C7H8/c1-3-13-33(14-4-1)37-19-11-12-22-40(37)52-39-21-10-8-18-36(39)32-50-46-26-24-42-43-27-29-47-55-45(25-23-41(53(43)55)44-28-30-48(58(50)52)56(46)54(42)44)49-31-35-17-7-9-20-38(35)51(57(47)49)34-15-5-2-6-16-34;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-7-5-3-2-4-6-7/h1-32H;2-10H,1H3;2-6H,1H3
• InChIKey: FULJSLSMNBRQBS-UHFFFAOYSA-N
• XLogP: 22.00
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.27
LogP ≤ 5	22.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene?

The IUPAC name of 1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene (CID 143451499) is 1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene.

What is the SMILES notation for 1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene?

The canonical SMILES for 1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene is Cc1ccccc1.Cc1ccccc1-c1ccccc1.c1ccc(-c2ccccc2-c2c3c(cc4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c48)c75)-c2cc3ccccc3c(-c3ccccc3)c2-6)cc1.

What is the InChIKey of 1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene?

The InChIKey is FULJSLSMNBRQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32.C13H12.C7H8/c1-3-13-33(14-4-1)37-19-11-12-22-40(37)52-39-21-10-8-18-36(39)32-50-46-26-24-42-43-27-29-47-55-45(25-23-41(53(43)55)44-28-30-48(58(50)52)56(46)54(42)44)49-31-35-17-7-9-20-38(35)51(57(47)49)34-15-5-2-6-16-34;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12;1-7-5-3-2-4-6-7/h1-32H;2-10H,1H3;2-6H,1H3.

What are the key properties of 1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene?

1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene has a molecular weight of 989.27 g/mol, XLogP of 22.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-phenylbenzene;7-phenyl-25-(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;toluene is sourced from PubChem (CID 143451499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).