19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene

C72H50 — CID 140785315

IUPAC19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene
SMILESCc1ccc(C)c(-c2c3cc4c(cc3c(-c3ccccc3C)c3c5ccc6c7ccc8c9c(ccc(c%10ccc(c23)c5c6%10)c97)-c2cc(-c3c(C)c(C)c(C)c(C)c3C)ccc2-8)c2cccc3cccc4c32)c1
InChIInChI=1S/C72H50/c1-35-19-20-37(3)57(31-35)70-62-34-60-48-18-12-15-43-14-11-17-47(64(43)48)59(60)33-61(62)65(45-16-10-9-13-36(45)2)71-55-29-27-52-50-24-23-49-46-22-21-44(63-41(7)39(5)38(4)40(6)42(63)8)32-58(46)54-26-25-51(67(50)66(49)54)53-28-30-56(72(70)71)69(55)68(52)53/h9-34H,1-8H3
InChIKeyHMRRZVZAFMXKFX-UHFFFAOYSA-N
MW915.19 g/mol
LogP20.65
Rot. Bonds3

About 19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene

19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene (PubChem CID 140785315) has the molecular formula C72H50 and a molecular weight of 915.19 g/mol. Its IUPAC name is 19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene.

Molecular Properties

Compound Name19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene
PubChem CID140785315
Molecular FormulaC72H50
Molecular Weight915.19 g/mol
Exact Mass914.39
IUPAC Name19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene
SMILESCc1ccc(C)c(-c2c3cc4c(cc3c(-c3ccccc3C)c3c5ccc6c7ccc8c9c(ccc(c%10ccc(c23)c5c6%10)c97)-c2cc(-c3c(C)c(C)c(C)c(C)c3C)ccc2-8)c2cccc3cccc4c32)c1
InChIInChI=1S/C72H50/c1-35-19-20-37(3)57(31-35)70-62-34-60-48-18-12-15-43-14-11-17-47(64(43)48)59(60)33-61(62)65(45-16-10-9-13-36(45)2)71-55-29-27-52-50-24-23-49-46-22-21-44(63-41(7)39(5)38(4)40(6)42(63)8)32-58(46)54-26-25-51(67(50)66(49)54)53-28-30-56(72(70)71)69(55)68(52)53/h9-34H,1-8H3
InChIKeyHMRRZVZAFMXKFX-UHFFFAOYSA-N
XLogP20.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.19
LogP ≤ 520.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene with MolForge

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Related Compounds

3,19-bis(3,5-ditert-butylphenyl)-31-(2,6-dimethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene
CID 140785300
10,15-dimethyl-5,20-diphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7(12),8,10,13(18),14,16,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene
CID 123686165
10,32-bis(2,6-dimethylphenyl)-3,19-diphenyltridecacyclo[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(34),30,32,35,37,39,44-tricosaene;10,32-bis[2,6-di(propan-2-yl)phenyl]-3,19-diphenyltridecacyclo[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(34),30,32,35,37,39,44-tricosaene;10-[2,6-di(propan-2-yl)phenyl]-3,19-diphenyltridecacyclo[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-tricosaene;31-[2,6-di(propan-2-yl)phenyl]-3,19-diphenyltridecacyclo[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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene
CID 157158963
3,19-bis(2-phenylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29,31,33,36,39(43),40-tricosaene
CID 140785297
19-(2-methylphenyl)tridecacyclo[22.17.2.225,28.13,10.02,20.04,9.011,16.021,42.026,38.027,35.029,34.039,43.018,46]hexatetraconta-1(42),2,4,6,8,10(46),11,13,15,17,19,21,23,25(45),26(38),27(35),28(44),29,31,33,36,39(43),40-tricosaene
CID 153466611
5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene
CID 123883771
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
8,22-bis(2,6-dimethylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;22-(2,5-dimethylphenyl)-3,15-diphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19(24),20,22,25(29),26-pentadecaene;8-(2,6-dimethylphenyl)-3,15,22-triphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19(24),20,22,25(29),26-pentadecaene;10-(2,6-dimethylphenyl)-3,15,22-triphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19(24),20,22,25(29),26-pentadecaene;3,15-diphenyl-8-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 159927687
3,10-bis(2-methylphenyl)octacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16,18,20(30),21,23,25(29),26-pentadecaene
CID 59642501
1-(2,5-dimethylphenyl)perylene
CID 173065408
decacyclo[22.9.2.17,11.02,20.04,18.06,16.021,34.025,30.031,35.015,36]hexatriaconta-1(34),2,4,6(16),7,9,11(36),12,14,17,19,21,23,25,27,29,31(35),32-octadecaene
CID 150178057
31-tert-butyl-3,19-bis(2-methylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene;9,13-ditert-butyl-3,19-bis(2-methylphenyl)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),5,7,9,11,13,15(46),16,19,21(42),22,24(43),25,27,29,31,33,35,37,39,44-tricosaene;3,5,17,19-tetraphenyltridecacyclo[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(42),2,4,6(16),7,9,11(46),12,14,17,19,21,23,25(45),26(38),27(35),28(44),29,31,33,36,39(43),40-tricosaene;9,13,31-tritert-butyl-3,19-di(propan-2-yl)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(42),2,4(18),5,7(46),8,10,12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene
CID 158865752

Frequently Asked Questions

What is the IUPAC name of 19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene?
The IUPAC name of 19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene (CID 140785315) is 19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene.
What is the SMILES notation for 19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene?
The canonical SMILES for 19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene is Cc1ccc(C)c(-c2c3cc4c(cc3c(-c3ccccc3C)c3c5ccc6c7ccc8c9c(ccc(c%10ccc(c23)c5c6%10)c97)-c2cc(-c3c(C)c(C)c(C)c(C)c3C)ccc2-8)c2cccc3cccc4c32)c1.
What is the InChIKey of 19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene?
The InChIKey is HMRRZVZAFMXKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50/c1-35-19-20-37(3)57(31-35)70-62-34-60-48-18-12-15-43-14-11-17-47(64(43)48)59(60)33-61(62)65(45-16-10-9-13-36(45)2)71-55-29-27-52-50-24-23-49-46-22-21-44(63-41(7)39(5)38(4)40(6)42(63)8)32-58(46)54-26-25-51(67(50)66(49)54)53-28-30-56(72(70)71)69(55)68(52)53/h9-34H,1-8H3.
What are the key properties of 19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene?
19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene has a molecular weight of 915.19 g/mol, XLogP of 20.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(2,5-dimethylphenyl)-3-(2-methylphenyl)-31-(2,3,4,5,6-pentamethylphenyl)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(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29(34),30,32,36,39(43),40-tricosaene is sourced from PubChem (CID 140785315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).