14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene

C70H56 — CID 123358495

About 14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene

14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene (PubChem CID 123358495) has the molecular formula C70H56 and a molecular weight of 897.22 g/mol. Its IUPAC name is 14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene.

Molecular Properties

• Compound Name: 14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene
• PubChem CID: 123358495
• Molecular Formula: C70H56
• Molecular Weight: 897.22 g/mol
• Exact Mass: 896.44
• IUPAC Name: 14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene
• SMILES: Cc1cccc(C)c1-c1ccc2c3ccc4c5cc6c(C(C)C)c7c8ccc9c%10c(C(C)C)ccc%11cc(C(C)C)cc(c%12ccc(c7c(C(C)C)c6cc5c5ccc(c6cccc1c62)c3c54)c8c%129)c%11%10
• InChI: InChI=1S/C70H56/c1-33(2)40-29-39-17-18-41(34(3)4)64-51-27-28-53-68-52(26-25-50(67(51)68)56(30-40)62(39)64)69-59(35(5)6)57-31-54-48-23-21-46-43-16-12-15-42-44(61-37(9)13-11-14-38(61)10)19-20-45(63(42)43)47-22-24-49(66(48)65(46)47)55(54)32-58(57)60(36(7)8)70(53)69/h11-36H,1-10H3
• InChIKey: CCQJBWMZTLZYQR-UHFFFAOYSA-N
• XLogP: 21.21
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.22
LogP ≤ 5	21.21
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 14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene?

The IUPAC name of 14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene (CID 123358495) is 14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene.

What is the SMILES notation for 14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene?

The canonical SMILES for 14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene is Cc1cccc(C)c1-c1ccc2c3ccc4c5cc6c(C(C)C)c7c8ccc9c%10c(C(C)C)ccc%11cc(C(C)C)cc(c%12ccc(c7c(C(C)C)c6cc5c5ccc(c6cccc1c62)c3c54)c8c%129)c%11%10.

What is the InChIKey of 14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene?

The InChIKey is CCQJBWMZTLZYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H56/c1-33(2)40-29-39-17-18-41(34(3)4)64-51-27-28-53-68-52(26-25-50(67(51)68)56(30-40)62(39)64)69-59(35(5)6)57-31-54-48-23-21-46-43-16-12-15-42-44(61-37(9)13-11-14-38(61)10)19-20-45(63(42)43)47-22-24-49(66(48)65(46)47)55(54)32-58(57)60(36(7)8)70(53)69/h11-36H,1-10H3.

What are the key properties of 14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene?

14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene has a molecular weight of 897.22 g/mol, XLogP of 21.21, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2,6-dimethylphenyl)-3,27,35,40-tetra(propan-2-yl)tetradecacyclo[30.12.2.27,10.111,15.133,37.02,28.04,26.06,24.08,23.09,20.029,45.042,46.019,48.041,47]pentaconta-1(44),2,4(26),5,7(50),8(23),9(20),10(49),11,13,15,17,19(48),21,24,27,29(45),30,32(46),33(47),34,36,38,40,42-pentacosaene is sourced from PubChem (CID 123358495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).