3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene

C86H64 — CID 123789365

IUPAC3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene
SMILESCC(C)c1ccc2ccc(C(C)C)c3c4ccc5c6c(-c7ccccc7)c7c(-c8ccccc8)c8c9ccc%10c%11c(C(C)C)ccc%12ccc(C(C)C)c(c%13ccc(c8c(-c8ccccc8)c7c(-c7ccccc7)c6c6ccc(c1c23)c4c65)c9c%13%10)c%12%11
InChIInChI=1S/C86H64/c1-45(2)55-33-29-53-30-34-56(46(3)4)74-60-38-42-64-79-63(41-37-59(77(60)79)73(55)67(53)74)81-69(49-21-13-9-14-22-49)85-71(51-25-17-11-18-26-51)83-65-43-39-61-75-57(47(5)6)35-31-54-32-36-58(48(7)8)76(68(54)75)62-40-44-66(80(65)78(61)62)84(83)72(52-27-19-12-20-28-52)86(85)70(82(64)81)50-23-15-10-16-24-50/h9-48H,1-8H3
InChIKeyJGYKKDSFORYQBH-UHFFFAOYSA-N
MW1097.46 g/mol
LogP25.59
Rot. Bonds8

About 3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene

3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene (PubChem CID 123789365) has the molecular formula C86H64 and a molecular weight of 1097.46 g/mol. Its IUPAC name is 3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene.

Molecular Properties

Compound Name3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene
PubChem CID123789365
Molecular FormulaC86H64
Molecular Weight1097.46 g/mol
Exact Mass1096.50
IUPAC Name3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene
SMILESCC(C)c1ccc2ccc(C(C)C)c3c4ccc5c6c(-c7ccccc7)c7c(-c8ccccc8)c8c9ccc%10c%11c(C(C)C)ccc%12ccc(C(C)C)c(c%13ccc(c8c(-c8ccccc8)c7c(-c7ccccc7)c6c6ccc(c1c23)c4c65)c9c%13%10)c%12%11
InChIInChI=1S/C86H64/c1-45(2)55-33-29-53-30-34-56(46(3)4)74-60-38-42-64-79-63(41-37-59(77(60)79)73(55)67(53)74)81-69(49-21-13-9-14-22-49)85-71(51-25-17-11-18-26-51)83-65-43-39-61-75-57(47(5)6)35-31-54-32-36-58(48(7)8)76(68(54)75)62-40-44-66(80(65)78(61)62)84(83)72(52-27-19-12-20-28-52)86(85)70(82(64)81)50-23-15-10-16-24-50/h9-48H,1-8H3
InChIKeyJGYKKDSFORYQBH-UHFFFAOYSA-N
XLogP25.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.46
LogP ≤ 525.59
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 3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene with MolForge

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Related Compounds

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CID 123588268
CID 102085627
CID 102085627
37-phenyl-17,45-di(propan-2-yl)tridecacyclo[21.18.2.22,5.125,32.03,19.04,16.06,15.08,13.020,42.024,38.026,31.039,43.036,44]hexatetraconta-1(41),2(46),3,5(45),6,8,10,12,14,16,18,20(42),21,23(43),24,26,28,30,32(44),33,35,37,39-tricosaene
CID 123336715
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CID 174892643
10,17,28,35-tetraphenyldodecacyclo[24.14.1.14,8.02,24.03,21.05,40.09,18.011,16.027,36.029,34.037,41.019,42]dotetraconta-1(40),2(24),3(21),4,6,8(42),9,11,13,15,17,19,22,25,27,29,31,33,35,37(41),38-henicosaene
CID 20769968
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CID 154591625
17,24-diphenylnonacyclo[24.12.0.02,15.03,12.04,9.016,25.018,23.029,38.032,37]octatriaconta-1(26),2(15),3(12),4,6,8,10,13,16,18,20,22,24,27,29(38),30,32,34,36-nonadecaene
CID 164754288
benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol
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3-phenyl-19-(2-phenylphenyl)-30,37-di(propan-2-yl)tetradecacyclo[22.21.2.225,28.17,11.02,20.04,18.06,16.021,46.026,42.027,39.029,38.031,36.043,47.015,50]pentaconta-1(46),2,4(18),5,7,9,11(50),12,14,16,19,21,23,25(49),26(42),27(39),28(48),29,31,33,35,37,40,43(47),44-pentacosaene
CID 153474237
7,14,25,37-tetraphenyltridecacyclo[21.18.2.22,5.127,31.03,19.04,16.06,15.08,13.020,42.024,38.026,36.039,43.035,44]hexatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26(36),27,29,31(44),32,34,37,39(43),40,45-tricosaene
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CID 140649327
31,32-diphenylnonacyclo[16.14.0.02,9.03,8.010,17.011,16.019,30.022,29.023,28]dotriaconta-1(32),2(9),3,5,7,10(17),11,13,15,18,20,22(29),23,25,27,30-hexadecaene
CID 134945087

Frequently Asked Questions

What is the IUPAC name of 3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene?
The IUPAC name of 3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene (CID 123789365) is 3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene.
What is the SMILES notation for 3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene?
The canonical SMILES for 3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene is CC(C)c1ccc2ccc(C(C)C)c3c4ccc5c6c(-c7ccccc7)c7c(-c8ccccc8)c8c9ccc%10c%11c(C(C)C)ccc%12ccc(C(C)C)c(c%13ccc(c8c(-c8ccccc8)c7c(-c7ccccc7)c6c6ccc(c1c23)c4c65)c9c%13%10)c%12%11.
What is the InChIKey of 3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene?
The InChIKey is JGYKKDSFORYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H64/c1-45(2)55-33-29-53-30-34-56(46(3)4)74-60-38-42-64-79-63(41-37-59(77(60)79)73(55)67(53)74)81-69(49-21-13-9-14-22-49)85-71(51-25-17-11-18-26-51)83-65-43-39-61-75-57(47(5)6)35-31-54-32-36-58(48(7)8)76(68(54)75)62-40-44-66(80(65)78(61)62)84(83)72(52-27-19-12-20-28-52)86(85)70(82(64)81)50-23-15-10-16-24-50/h9-48H,1-8H3.
What are the key properties of 3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene?
3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene has a molecular weight of 1097.46 g/mol, XLogP of 25.59, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,25,27-tetraphenyl-12,18,34,40-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(45),2,4,6(24),7,9,11,13,15(48),16,18,20,22,25,27,29,31,33,35,37(47),38,40,42(46),43,49-pentacosaene is sourced from PubChem (CID 123789365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).