11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene

C48H34 — CID 102453744

IUPAC11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene
SMILESCc1cc(C)c(-c2c3cccc4c5cccc6c(-c7c(C)cc(C)cc7C)c7ccc8ccc9ccc2c2c9c8c7c(c65)c2c34)c(C)c1
InChIInChI=1S/C48H34/c1-23-19-25(3)37(26(4)20-23)43-33-11-7-9-31-32-10-8-12-34-42(32)48-46-36(44(34)38-27(5)21-24(2)22-28(38)6)18-16-30-14-13-29-15-17-35(43)45(39(29)40(30)46)47(48)41(31)33/h7-22H,1-6H3
InChIKeyQRBGQTZPSOOVSE-UHFFFAOYSA-N
MW610.80 g/mol
LogP13.85
Rot. Bonds2

About 11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene

11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene (PubChem CID 102453744) has the molecular formula C48H34 and a molecular weight of 610.80 g/mol. Its IUPAC name is 11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene.

Molecular Properties

Compound Name11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene
PubChem CID102453744
Molecular FormulaC48H34
Molecular Weight610.80 g/mol
Exact Mass610.27
IUPAC Name11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene
SMILESCc1cc(C)c(-c2c3cccc4c5cccc6c(-c7c(C)cc(C)cc7C)c7ccc8ccc9ccc2c2c9c8c7c(c65)c2c34)c(C)c1
InChIInChI=1S/C48H34/c1-23-19-25(3)37(26(4)20-23)43-33-11-7-9-31-32-10-8-12-34-42(32)48-46-36(44(34)38-27(5)21-24(2)22-28(38)6)18-16-30-14-13-29-15-17-35(43)45(39(29)40(30)46)47(48)41(31)33/h7-22H,1-6H3
InChIKeyQRBGQTZPSOOVSE-UHFFFAOYSA-N
XLogP13.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 513.85
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 11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene with MolForge

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Related Compounds

9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
CID 71816692
5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene
CID 162496778
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
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
CID 139189737
dodecacyclo[20.16.0.02,19.03,16.04,13.05,38.06,35.07,12.08,33.024,37.027,36.029,34]octatriaconta-1(38),2(19),3(16),4(13),5,7,9,11,14,17,20,22,24(37),25,27(36),28,30,32,34-nonadecaene
CID 21082989
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
CID 122211763
undecacyclo[15.15.0.02,14.03,31.04,12.05,29.06,11.07,27.020,32.022,30.023,28]dotriaconta-1(17),2,4(12),5,7(27),8,10,13,15,18,20,22(30),23,25,28,31-hexadecaene
CID 11112057
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
CID 102432922
15,30-dihexoxy-7,22-bis(2,4,6-trimethylphenyl)octacyclo[21.7.1.18,12.02,21.05,20.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaene
CID 177422600
4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene
CID 101455015
56,65,69,73,77,84-hexakis(2,4,6-trimethylphenyl)nonadecacyclo[48.4.4.45,10.414,19.423,28.432,37.241,44.246,49.14,55.053,57.113,76.122,72.131,68.140,64.161,62.08,78.017,74.026,70.035,66]tetraoctaconta-1(54),2,4(59),5(79),6,8,10(76),11,13(80),14(75),15,17,19(72),20,22(81),23(71),24,26,28(68),29,31(82),32(67),33,35(66),36,38,40(83),41(63),42,44(62),45,47,49(60),50(58),51,53(57),55,61(84),64,69,73,77-dotetracontaene
CID 177452614
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516

Frequently Asked Questions

What is the IUPAC name of 11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene?
The IUPAC name of 11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene (CID 102453744) is 11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene.
What is the SMILES notation for 11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene?
The canonical SMILES for 11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene is Cc1cc(C)c(-c2c3cccc4c5cccc6c(-c7c(C)cc(C)cc7C)c7ccc8ccc9ccc2c2c9c8c7c(c65)c2c34)c(C)c1.
What is the InChIKey of 11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene?
The InChIKey is QRBGQTZPSOOVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34/c1-23-19-25(3)37(26(4)20-23)43-33-11-7-9-31-32-10-8-12-34-42(32)48-46-36(44(34)38-27(5)21-24(2)22-28(38)6)18-16-30-14-13-29-15-17-35(43)45(39(29)40(30)46)47(48)41(31)33/h7-22H,1-6H3.
What are the key properties of 11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene?
11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene has a molecular weight of 610.80 g/mol, XLogP of 13.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,22-bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 102453744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).