18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene

C52H34Br2 — CID 71816693

IUPAC18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene
SMILESCc1cc(C)c(-c2c3cccc4c5cccc6c(-c7c(C)cc(C)cc7C)c7ccc8c9cc(Br)c(Br)cc9c9ccc2c2c9c8c7c(c65)c2c34)c(C)c1
InChIInChI=1S/C52H34Br2/c1-23-17-25(3)41(26(4)18-23)45-33-11-7-9-29-30-10-8-12-34-44(30)52-50-36(46(34)42-27(5)19-24(2)20-28(42)6)16-14-32-38-22-40(54)39(53)21-37(38)31-13-15-35(45)49(47(31)48(32)50)51(52)43(29)33/h7-22H,1-6H3
InChIKeyTUUVZTUKKQYCKV-UHFFFAOYSA-N
MW818.65 g/mol
LogP16.53
Rot. Bonds2

About 18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene

18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene (PubChem CID 71816693) has the molecular formula C52H34Br2 and a molecular weight of 818.65 g/mol. Its IUPAC name is 18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene.

Molecular Properties

Compound Name18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene
PubChem CID71816693
Molecular FormulaC52H34Br2
Molecular Weight818.65 g/mol
Exact Mass816.10
IUPAC Name18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene
SMILESCc1cc(C)c(-c2c3cccc4c5cccc6c(-c7c(C)cc(C)cc7C)c7ccc8c9cc(Br)c(Br)cc9c9ccc2c2c9c8c7c(c65)c2c34)c(C)c1
InChIInChI=1S/C52H34Br2/c1-23-17-25(3)41(26(4)18-23)45-33-11-7-9-29-30-10-8-12-34-44(30)52-50-36(46(34)42-27(5)19-24(2)20-28(42)6)16-14-32-38-22-40(54)39(53)21-37(38)31-13-15-35(45)49(47(31)48(32)50)51(52)43(29)33/h7-22H,1-6H3
InChIKeyTUUVZTUKKQYCKV-UHFFFAOYSA-N
XLogP16.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.65
LogP ≤ 516.53
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 18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene with MolForge

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Related Compounds

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CID 71816692
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CID 102453744
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CID 162496778
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CID 122211762
1-bromo-6-methyltriphenylene
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1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene
CID 59575113
5,15,20,30-tetrakis(2,4,6-trimethylphenyl)octacyclo[14.14.0.02,14.04,12.06,11.017,29.019,27.021,26]triaconta-1(16),2,4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene
CID 132969807
2,17,33,34-tetrakis(4-tert-butyl-2,6-dimethylphenyl)decacyclo[23.5.3.110,14.03,12.06,11.013,30.016,29.018,27.021,26.028,32]tetratriaconta-1(31),2,4,6(11),7,9,12,14(34),15,17,19,21(26),22,24,27,29,32-heptadecaene
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7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene
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31-(2,4,6-trimethylphenyl)heptacyclo[25.3.1.112,16.05,30.08,13.015,20.023,28]dotriaconta-1(31),2,4,6,8,10,12(32),13,15(20),16,18,21,23(28),24,26,29-hexadecaene
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heptadecacyclo[36.16.0.02,7.06,15.08,37.09,14.010,35.011,28.012,25.013,18.019,24.029,34.033,42.036,41.039,52.040,45.046,51]tetrapentaconta-1,3,5,7,9,11(28),12(25),13(18),14,16,19,21,23,26,29,31,33(42),34,36(41),37,39(52),40(45),43,46,48,50,53-heptacosaene
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Frequently Asked Questions

What is the IUPAC name of 18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene?
The IUPAC name of 18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene (CID 71816693) is 18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene.
What is the SMILES notation for 18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene?
The canonical SMILES for 18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene is Cc1cc(C)c(-c2c3cccc4c5cccc6c(-c7c(C)cc(C)cc7C)c7ccc8c9cc(Br)c(Br)cc9c9ccc2c2c9c8c7c(c65)c2c34)c(C)c1.
What is the InChIKey of 18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene?
The InChIKey is TUUVZTUKKQYCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34Br2/c1-23-17-25(3)41(26(4)18-23)45-33-11-7-9-29-30-10-8-12-34-44(30)52-50-36(46(34)42-27(5)19-24(2)20-28(42)6)16-14-32-38-22-40(54)39(53)21-37(38)31-13-15-35(45)49(47(31)48(32)50)51(52)43(29)33/h7-22H,1-6H3.
What are the key properties of 18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene?
18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene has a molecular weight of 818.65 g/mol, XLogP of 16.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18,19-dibromo-11,26-bis(2,4,6-trimethylphenyl)decacyclo[20.12.0.02,15.03,12.04,33.05,10.06,31.016,21.025,34.027,32]tetratriaconta-1(22),2(15),3,5,7,9,11,13,16,18,20,23,25,27,29,31,33-heptadecaene is sourced from PubChem (CID 71816693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).