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

C32H20 — CID 163413435

IUPAC4,5-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
SMILESCc1cc2c(cc1C)-c1c3ccccc3c3c4cccc5cccc(c6ccc-2c1c63)c54
InChIInChI=1S/C32H20/c1-17-15-26-24-14-13-23-20-11-5-7-19-8-6-12-25(28(19)20)29-21-9-3-4-10-22(21)30(32(24)31(23)29)27(26)16-18(17)2/h3-16H,1-2H3
InChIKeyACKDVGYRFLFEHP-UHFFFAOYSA-N
MW404.51 g/mol
LogP9.15
Rot. Bonds

About 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

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 (PubChem CID 163413435) has the molecular formula C32H20 and a molecular weight of 404.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5-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
PubChem CID163413435
Molecular FormulaC32H20
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name4,5-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
SMILESCc1cc2c(cc1C)-c1c3ccccc3c3c4cccc5cccc(c6ccc-2c1c63)c54
InChIInChI=1S/C32H20/c1-17-15-26-24-14-13-23-20-11-5-7-19-8-6-12-25(28(19)20)29-21-9-3-4-10-22(21)30(32(24)31(23)29)27(26)16-18(17)2/h3-16H,1-2H3
InChIKeyACKDVGYRFLFEHP-UHFFFAOYSA-N
XLogP9.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 59.15
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 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 with MolForge

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Related Compounds

nonacyclo[16.13.2.12,6.08,13.015,32.019,24.025,33.026,31.014,34]tetratriaconta-1(32),2,4,6,8,10,12,14(34),15,17,19,21,23,25(33),26,28,30-heptadecaene
CID 150432645
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
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
7,8-dimethylfluoranthene;8,9-dimethylfluoranthene;1,2-dimethyltriphenylene;2,3-dimethyltriphenylene
CID 159930088
5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene
CID 123883771
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
3,4-dimethylperylene
CID 20583839
10,15-dimethyl-5,20-diphenylundecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7(12),8,10,13(18),14,16,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene
CID 123686165
3,19-bis(2-phenylphenyl)tridecacyclo[22.17.2.225,28.17,11.02,20.04,18.06,16.021,42.026,38.027,35.029,34.039,43.015,46]hexatetraconta-1(42),2,4(18),5,7,9,11(46),12,14,16,19,21,23,25(45),26(38),27(35),28(44),29,31,33,36,39(43),40-tricosaene
CID 140785297
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
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
heptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
CID 22222732

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c(cc1C)-c1c3ccccc3c3c4cccc5cccc(c6ccc-2c1c63)c54.
What is the InChIKey of 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?
The InChIKey is ACKDVGYRFLFEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20/c1-17-15-26-24-14-13-23-20-11-5-7-19-8-6-12-25(28(19)20)29-21-9-3-4-10-22(21)30(32(24)31(23)29)27(26)16-18(17)2/h3-16H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 404.51 g/mol, XLogP of 9.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163413435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).