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

C44H28 — CID 59642501

IUPAC3,10-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
SMILESCc1ccccc1-c1c2c(c(-c3ccccc3C)c3ccccc13)-c1ccc3c4cccc5cccc(c6ccc-2c1c63)c54
InChIInChI=1S/C44H28/c1-25-11-3-5-15-28(25)39-32-17-7-8-18-33(32)40(29-16-6-4-12-26(29)2)44-37-24-22-35-31-20-10-14-27-13-9-19-30(38(27)31)34-21-23-36(43(39)44)42(37)41(34)35/h3-24H,1-2H3
InChIKeyGZLOLNVWSMHTKF-UHFFFAOYSA-N
MW556.71 g/mol
LogP12.49
Rot. Bonds2

About 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

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 (PubChem CID 59642501) has the molecular formula C44H28 and a molecular weight of 556.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,10-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
PubChem CID59642501
Molecular FormulaC44H28
Molecular Weight556.71 g/mol
Exact Mass556.22
IUPAC Name3,10-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
SMILESCc1ccccc1-c1c2c(c(-c3ccccc3C)c3ccccc13)-c1ccc3c4cccc5cccc(c6ccc-2c1c63)c54
InChIInChI=1S/C44H28/c1-25-11-3-5-15-28(25)39-32-17-7-8-18-33(32)40(29-16-6-4-12-26(29)2)44-37-24-22-35-31-20-10-14-27-13-9-19-30(38(27)31)34-21-23-36(43(39)44)42(37)41(34)35/h3-24H,1-2H3
InChIKeyGZLOLNVWSMHTKF-UHFFFAOYSA-N
XLogP12.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 512.49
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-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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
4,5-dimethyloctacyclo[13.12.2.116,20.02,7.08,28.09,14.025,29.024,30]triaconta-1(27),2(7),3,5,8(28),9,11,13,15(29),16,18,20(30),21,23,25-pentadecaene
CID 163413435
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
32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene
CID 123316224
1-(2-methylphenyl)picene
CID 173138076

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-c1c2c(c(-c3ccccc3C)c3ccccc13)-c1ccc3c4cccc5cccc(c6ccc-2c1c63)c54.
What is the InChIKey of 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?
The InChIKey is GZLOLNVWSMHTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28/c1-25-11-3-5-15-28(25)39-32-17-7-8-18-33(32)40(29-16-6-4-12-26(29)2)44-37-24-22-35-31-20-10-14-27-13-9-19-30(38(27)31)34-21-23-36(43(39)44)42(37)41(34)35/h3-24H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 556.71 g/mol, XLogP of 12.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59642501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).