3,10-bis(2-methyl-6-phenylphenyl)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

C56H36 — CID 59642678

IUPAC3,10-bis(2-methyl-6-phenylphenyl)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
SMILESCc1cccc(-c2ccccc2)c1-c1c2c(c(-c3c(C)cccc3-c3ccccc3)c3ccccc13)-c1ccc3c4cccc5cccc(c6ccc-2c1c63)c54
InChIInChI=1S/C56H36/c1-33-15-11-25-38(35-17-5-3-6-18-35)48(33)53-42-23-9-10-24-43(42)54(49-34(2)16-12-26-39(49)36-19-7-4-8-20-36)56-47-32-30-45-41-28-14-22-37-21-13-27-40(50(37)41)44-29-31-46(55(53)56)52(47)51(44)45/h3-32H,1-2H3
InChIKeyMDWSBZGHJSVLHW-UHFFFAOYSA-N
MW708.90 g/mol
LogP15.82
Rot. Bonds4

About 3,10-bis(2-methyl-6-phenylphenyl)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

3,10-bis(2-methyl-6-phenylphenyl)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 (PubChem CID 59642678) has the molecular formula C56H36 and a molecular weight of 708.90 g/mol. Its IUPAC name is 3,10-bis(2-methyl-6-phenylphenyl)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.

Molecular Properties

Compound Name3,10-bis(2-methyl-6-phenylphenyl)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
PubChem CID59642678
Molecular FormulaC56H36
Molecular Weight708.90 g/mol
Exact Mass708.28
IUPAC Name3,10-bis(2-methyl-6-phenylphenyl)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
SMILESCc1cccc(-c2ccccc2)c1-c1c2c(c(-c3c(C)cccc3-c3ccccc3)c3ccccc13)-c1ccc3c4cccc5cccc(c6ccc-2c1c63)c54
InChIInChI=1S/C56H36/c1-33-15-11-25-38(35-17-5-3-6-18-35)48(33)53-42-23-9-10-24-43(42)54(49-34(2)16-12-26-39(49)36-19-7-4-8-20-36)56-47-32-30-45-41-28-14-22-37-21-13-27-40(50(37)41)44-29-31-46(55(53)56)52(47)51(44)45/h3-32H,1-2H3
InChIKeyMDWSBZGHJSVLHW-UHFFFAOYSA-N
XLogP15.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.90
LogP ≤ 515.82
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 3,10-bis(2-methyl-6-phenylphenyl)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 with MolForge

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Related Compounds

21-(2,6-dimethylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene
CID 59642834
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
8,13-dimethyl-3,18-diphenylundecacyclo[21.12.2.29,12.124,28.02,19.04,17.05,10.011,16.020,36.033,37.032,38]tetraconta-1(36),2,4(17),5(10),6,8,11(16),12,14,18,20,22,24,26,28(38),29,31,33(37),34,39-icosaene
CID 59090336
7,25-bis(2,6-dimethylphenyl)-14,32-dinaphthalen-1-ylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;7,25-bis(2,6-dimethylphenyl)-14,32-dinaphthalen-2-ylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;7,32-bis(2,6-dimethylphenyl)-14,25-dinaphthalen-1-ylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(36),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20(37),21,23(38),24,26,28,30,32,34-icosaene;7,32-bis(2,6-dimethylphenyl)-14,25-dinaphthalen-2-ylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(36),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20(37),21,23(38),24,26,28,30,32,34-icosaene;7,14,25,32-tetrakis(2-methyl-6-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene;7,14,25,32-tetrakis(2,4,6-trimethylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene
CID 159557494
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
CID 153474269
5-methyl-16-(2-phenylphenyl)octacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22(29),23,25-pentadecaene
CID 59642879
7-(2-methylphenyl)-10,21-diphenyl-24-(2-phenylphenyl)nonacyclo[17.9.2.22,5.03,15.04,12.06,11.016,29.020,25.026,30]dotriaconta-1(28),2(32),3(15),4(12),5(31),6,8,10,13,16(29),17,19(30),20,22,24,26-hexadecaene
CID 58927051
21-(2,4-dimethylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene;21-(2,5-dimethylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene;21-(2,6-dimethylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene;21-(2,4-dimethylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene;21-(2,5-dimethylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene;21-(2,6-dimethylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene;7,10-diphenyl-21-(2-phenylphenyl)-28-(2,4,6-trimethylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(2-phenylphenyl)-28-(2,4,6-trimethylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene
CID 157255960
7,25-bis(2-methylphenyl)-14,32-dinaphthalen-2-ylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;7,32-bis(2-methylphenyl)-14,25-dinaphthalen-2-ylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(36),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20(37),21,23(38),24,26,28,30,32,34-icosaene;7,25-dinaphthalen-2-yl-14,32-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20(37),21,23(38),24,26,28,30,32,34,39-icosaene;7,32-dinaphthalen-2-yl-14,25-bis(2-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene
CID 159627390
3,10-bis(2-phenylphenyl)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;3,10-bis(3-phenylphenyl)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;3-(2-methylphenyl)-10-naphthalen-1-yloctacyclo[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;3-(2-methylphenyl)-10-naphthalen-2-yloctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(27),2,4,6,8,10,12(28),13,15(29),16,18,20(30),21,23,25-pentadecaene;3-naphthalen-1-yl-10-phenyloctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(27),2,4,6,8,10,12(28),13,15(29),16,18,20(30),21,23,25-pentadecaene;3-naphthalen-2-yl-10-phenyloctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(27),2,4,6,8,10,12(28),13,15(29),16,18,20(30),21,23,25-pentadecaene
CID 160845252
7,25-bis(2-methylphenyl)-14,36-diphenyldodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2(44),3(19),4(16),5(43),6,8,10,12,14,17,20,22,24,26,28,30,32,34,36,38(42),39-docosaene;7,25-diphenyl-14,36-bis(2-phenylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(40),2,4,6,8,10,12,14,16,18,20(41),21,23(42),24,26,28,30,32,34,36,38,43-docosaene;21-(2-methylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(2-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(3-methylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-phenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;7,14,25,36-tetrakis(2-methylphenyl)dodecacyclo[21.17.2.22,5.03,19.04,16.06,15.08,13.020,41.024,37.026,35.028,33.038,42]tetratetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;7,10,21-triphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene
CID 160635554
21,28-diphenyldecacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene
CID 20769969

Frequently Asked Questions

What is the IUPAC name of 3,10-bis(2-methyl-6-phenylphenyl)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?
The IUPAC name of 3,10-bis(2-methyl-6-phenylphenyl)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 59642678) is 3,10-bis(2-methyl-6-phenylphenyl)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.
What is the SMILES notation for 3,10-bis(2-methyl-6-phenylphenyl)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?
The canonical SMILES for 3,10-bis(2-methyl-6-phenylphenyl)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 is Cc1cccc(-c2ccccc2)c1-c1c2c(c(-c3c(C)cccc3-c3ccccc3)c3ccccc13)-c1ccc3c4cccc5cccc(c6ccc-2c1c63)c54.
What is the InChIKey of 3,10-bis(2-methyl-6-phenylphenyl)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?
The InChIKey is MDWSBZGHJSVLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36/c1-33-15-11-25-38(35-17-5-3-6-18-35)48(33)53-42-23-9-10-24-43(42)54(49-34(2)16-12-26-39(49)36-19-7-4-8-20-36)56-47-32-30-45-41-28-14-22-37-21-13-27-40(50(37)41)44-29-31-46(55(53)56)52(47)51(44)45/h3-32H,1-2H3.
What are the key properties of 3,10-bis(2-methyl-6-phenylphenyl)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?
3,10-bis(2-methyl-6-phenylphenyl)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 has a molecular weight of 708.90 g/mol, XLogP of 15.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-bis(2-methyl-6-phenylphenyl)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 is sourced from PubChem (CID 59642678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).