12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene

C34H22 — CID 59073288

IUPAC12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene
SMILESCc1c2cc3ccccc3cc2c2ccc3c4cc5ccccc5cc4c(C)c4ccc1c2c43
InChIInChI=1S/C34H22/c1-19-25-11-12-26-20(2)30-16-22-8-4-6-10-24(22)18-32(30)28-14-13-27(33(25)34(26)28)31-17-23-9-5-3-7-21(23)15-29(19)31/h3-18H,1-2H3
InChIKeyBCKQWMCXWUIOMF-UHFFFAOYSA-N
MW430.55 g/mol
LogP9.81
Rot. Bonds

About 12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene

12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene (PubChem CID 59073288) has the molecular formula C34H22 and a molecular weight of 430.55 g/mol. Its IUPAC name is 12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene.

Molecular Properties

Compound Name12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene
PubChem CID59073288
Molecular FormulaC34H22
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene
SMILESCc1c2cc3ccccc3cc2c2ccc3c4cc5ccccc5cc4c(C)c4ccc1c2c43
InChIInChI=1S/C34H22/c1-19-25-11-12-26-20(2)30-16-22-8-4-6-10-24(22)18-32(30)28-14-13-27(33(25)34(26)28)31-17-23-9-5-3-7-21(23)15-29(19)31/h3-18H,1-2H3
InChIKeyBCKQWMCXWUIOMF-UHFFFAOYSA-N
XLogP9.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 59.81
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 12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene with MolForge

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Related Compounds

6,13-dimethylpentacene;ethane
CID 123724624
nonacyclo[18.14.0.02,17.05,16.06,15.08,13.021,32.022,31.024,29]tetratriaconta-1(20),2(17),3,5(16),6,8,10,12,14,18,21(32),22,24,26,28,30,33-heptadecaene
CID 166446594
undecacyclo[30.6.2.02,11.04,9.012,37.015,36.018,35.019,28.021,26.029,34.033,38]tetraconta-1(38),2,4,6,8,10,12(37),13,15(36),16,18(35),19,21,23,25,27,29(34),30,32,39-icosaene
CID 21083012
5,13-dimethylpentacene;ethane
CID 144696296
nonacyclo[23.5.2.02,15.04,13.06,11.016,29.019,28.022,27.026,30]dotriaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25,31-hexadecaene
CID 86253015
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
1,4-dimethyl-2,3-diphenylanthracene
CID 44632824
2,5-dimethyl-12-phenyltetracene
CID 160669382
hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
14-fluoro-13,16-dimethylhexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene
CID 130209550
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317

Frequently Asked Questions

What is the IUPAC name of 12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene?
The IUPAC name of 12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene (CID 59073288) is 12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene.
What is the SMILES notation for 12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene?
The canonical SMILES for 12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene is Cc1c2cc3ccccc3cc2c2ccc3c4cc5ccccc5cc4c(C)c4ccc1c2c43.
What is the InChIKey of 12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene?
The InChIKey is BCKQWMCXWUIOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22/c1-19-25-11-12-26-20(2)30-16-22-8-4-6-10-24(22)18-32(30)28-14-13-27(33(25)34(26)28)31-17-23-9-5-3-7-21(23)15-29(19)31/h3-18H,1-2H3.
What are the key properties of 12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene?
12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene has a molecular weight of 430.55 g/mol, XLogP of 9.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene is sourced from PubChem (CID 59073288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).