17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene

C46H28 — CID 59642556

IUPAC17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene
SMILESCc1cccc(-c2c3c(c(-c4cccc(C)c4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)C=C6)c1
InChIInChI=1S/C46H28/c1-25-7-5-9-29(23-25)40-31-11-3-4-12-32(31)41(30-10-6-8-26(2)24-30)46-38-22-20-36-34-18-16-28-14-13-27-15-17-33(42(34)39(27)28)35-19-21-37(45(40)46)44(38)43(35)36/h3-24H,1-2H3
InChIKeyRTKNTOGSQKJLBZ-UHFFFAOYSA-N
MW580.73 g/mol
LogP12.97
Rot. Bonds2

About 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene

17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene (PubChem CID 59642556) has the molecular formula C46H28 and a molecular weight of 580.73 g/mol. Its IUPAC name is 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene.

Molecular Properties

Compound Name17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene
PubChem CID59642556
Molecular FormulaC46H28
Molecular Weight580.73 g/mol
Exact Mass580.22
IUPAC Name17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene
SMILESCc1cccc(-c2c3c(c(-c4cccc(C)c4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)C=C6)c1
InChIInChI=1S/C46H28/c1-25-7-5-9-29(23-25)40-31-11-3-4-12-32(31)41(30-10-6-8-26(2)24-30)46-38-22-20-36-34-18-16-28-14-13-27-15-17-33(42(34)39(27)28)35-19-21-37(45(40)46)44(38)43(35)36/h3-24H,1-2H3
InChIKeyRTKNTOGSQKJLBZ-UHFFFAOYSA-N
XLogP12.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 512.97
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 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene with MolForge

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Related Compounds

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-(4-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
CID 59642610
7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene
CID 157207243
3,7,14,21,28,32,39,46-octakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4,6(29),7,9,11,13,15,17,19,21,23,25,27,30,32,34,36,38,40,42,44,46,48(52),49,53-heptacosaene
CID 140722712
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
7,27-diphenyl-14,34-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;7,34-diphenyl-14,27-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(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38(42),39,43-docosaene;9,31-diphenyl-16,38-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(44),2,4,6,8,10,12,14,16,18,20,22,24(45),25,27(46),28,30,32,34,36,38,40,42,47-tetracosaene;9,38-diphenyl-16,31-bis(2-phenylphenyl)tridecacyclo[25.17.2.22,5.03,23.04,20.06,19.08,17.010,15.024,45.028,41.030,39.032,37.042,46]octatetraconta-1(45),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42(46),43,47-tetracosaene
CID 159661880
7,25-bis(3-fluorophenyl)-14,32-diphenylundecacyclo[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(4-fluorophenyl)-14,32-diphenylundecacyclo[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(3-fluorophenyl)-14,25-diphenylundecacyclo[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(4-fluorophenyl)-14,25-diphenylundecacyclo[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
CID 158165747
7,32-bis(3-methylphenyl)-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosaene
CID 59090387
7,25-bis(2-phenylphenyl)-14,32-bis(4-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(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-phenylphenyl)-14,25-bis(4-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(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
CID 158269561
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
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(2,6-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

Frequently Asked Questions

What is the IUPAC name of 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene?
The IUPAC name of 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene (CID 59642556) is 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene.
What is the SMILES notation for 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene?
The canonical SMILES for 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene is Cc1cccc(-c2c3c(c(-c4cccc(C)c4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)C=C6)c1.
What is the InChIKey of 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene?
The InChIKey is RTKNTOGSQKJLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28/c1-25-7-5-9-29(23-25)40-31-11-3-4-12-32(31)41(30-10-6-8-26(2)24-30)46-38-22-20-36-34-18-16-28-14-13-27-15-17-33(42(34)39(27)28)35-19-21-37(45(40)46)44(38)43(35)36/h3-24H,1-2H3.
What are the key properties of 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene?
17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene has a molecular weight of 580.73 g/mol, XLogP of 12.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17,24-bis(3-methylphenyl)nonacyclo[13.13.2.22,5.03,11.04,8.012,29.016,25.018,23.026,30]dotriaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27,31-hexadecaene is sourced from PubChem (CID 59642556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).