13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene

C64H44 — CID 154622125

About 13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene

13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene (PubChem CID 154622125) has the molecular formula C64H44 and a molecular weight of 813.06 g/mol. Its IUPAC name is 13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene.

Molecular Properties

• Compound Name: 13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene
• PubChem CID: 154622125
• Molecular Formula: C64H44
• Molecular Weight: 813.06 g/mol
• Exact Mass: 812.34
• IUPAC Name: 13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene
• SMILES: Cc1cc2cc3c(-c4ccccc4)c4c5ccc6c7ccc8c9c(ccc(c%10ccc(c5c6%10)c4c4c5ccccc5c(c2cc1C)c34)c97)-c1c-8c(C(C)C)c2ccccc2c1C(C)C
• InChI: InChI=1S/C64H44/c1-31(2)51-37-16-10-11-17-38(37)52(32(3)4)61-46-25-21-42-44-23-27-48-58-47(26-22-43(55(44)58)41-20-24-45(60(51)61)57(46)54(41)42)62-53(35-14-8-7-9-15-35)50-30-36-28-33(5)34(6)29-49(36)56-39-18-12-13-19-40(39)59(63(48)62)64(50)56/h7-32H,1-6H3
• InChIKey: IUKDBQYJBIGXPE-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.06
LogP ≤ 5	18.86
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 13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene?

The IUPAC name of 13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene (CID 154622125) is 13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene.

What is the SMILES notation for 13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene?

The canonical SMILES for 13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene is Cc1cc2cc3c(-c4ccccc4)c4c5ccc6c7ccc8c9c(ccc(c%10ccc(c5c6%10)c4c4c5ccccc5c(c2cc1C)c34)c97)-c1c-8c(C(C)C)c2ccccc2c1C(C)C.

What is the InChIKey of 13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene?

The InChIKey is IUKDBQYJBIGXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44/c1-31(2)51-37-16-10-11-17-38(37)52(32(3)4)61-46-25-21-42-44-23-27-48-58-47(26-22-43(55(44)58)41-20-24-45(60(51)61)57(46)54(41)42)62-53(35-14-8-7-9-15-35)50-30-36-28-33(5)34(6)29-49(36)56-39-18-12-13-19-40(39)59(63(48)62)64(50)56/h7-32H,1-6H3.

What are the key properties of 13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene?

13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene has a molecular weight of 813.06 g/mol, XLogP of 18.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 13,14-dimethyl-19-phenyl-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(46),2,4,6,8,10,12,14,16,18(50),19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene is sourced from PubChem (CID 154622125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).