17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene

C63H42 — CID 154622185

About 17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene

17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene (PubChem CID 154622185) has the molecular formula C63H42 and a molecular weight of 799.03 g/mol. Its IUPAC name is 17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene.

Molecular Properties

• Compound Name: 17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene
• PubChem CID: 154622185
• Molecular Formula: C63H42
• Molecular Weight: 799.03 g/mol
• Exact Mass: 798.33
• IUPAC Name: 17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene
• SMILES: Cc1ccccc1-c1c2ccccc2c2c3ccccc3c3c4c(cc1c23)c1ccc2c3ccc5c6c(ccc(c7ccc4c1c27)c63)-c1c-5c(C(C)C)c2ccccc2c1C(C)C
• InChI: InChI=1S/C63H42/c1-31(2)51-35-16-8-9-17-36(35)52(32(3)4)62-48-29-26-44-42-24-27-46-57-45(23-22-41(54(42)57)43-25-28-47(61(51)62)58(48)55(43)44)49-30-50-53(34-15-7-6-14-33(34)5)37-18-10-11-19-38(37)56-39-20-12-13-21-40(39)60(59(46)49)63(50)56/h6-32H,1-5H3
• InChIKey: CJMRLVUVWHVSMW-UHFFFAOYSA-N
• XLogP: 18.55
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.03
LogP ≤ 5	18.55
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 17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene?

The IUPAC name of 17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene (CID 154622185) is 17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene.

What is the SMILES notation for 17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene?

The canonical SMILES for 17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene is Cc1ccccc1-c1c2ccccc2c2c3ccccc3c3c4c(cc1c23)c1ccc2c3ccc5c6c(ccc(c7ccc4c1c27)c63)-c1c-5c(C(C)C)c2ccccc2c1C(C)C.

What is the InChIKey of 17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene?

The InChIKey is CJMRLVUVWHVSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42/c1-31(2)51-35-16-8-9-17-36(35)52(32(3)4)62-48-29-26-44-42-24-27-46-57-45(23-22-41(54(42)57)43-25-28-47(61(51)62)58(48)55(43)44)49-30-50-53(34-15-7-6-14-33(34)5)37-18-10-11-19-38(37)56-39-20-12-13-21-40(39)60(59(46)49)63(50)56/h6-32H,1-5H3.

What are the key properties of 17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene?

17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene has a molecular weight of 799.03 g/mol, XLogP of 18.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(2-methylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.13,10.02,20.04,9.011,16.021,46.026,42.027,39.029,38.031,36.043,47.018,50]pentaconta-1(45),2,4,6,8,10(50),11,13,15,17,19,21(46),22,24(47),25,27,29,31,33,35,37,39,41,43,48-pentacosaene is sourced from PubChem (CID 154622185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).