5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene

C31H22 — CID 123288734

IUPAC5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene
SMILESCC=Cc1cc2ccc3cc4c5ccccc5c(C)c5ccc6cc(c1C)c2c3c6c54
InChIInChI=1S/C31H22/c1-4-7-19-14-20-10-11-21-16-27-25-9-6-5-8-23(25)18(3)24-13-12-22-15-26(17(19)2)28(20)29(21)30(22)31(24)27/h4-16H,1-3H3
InChIKeyZPYLCWCZDBYCSF-UHFFFAOYSA-N
MW394.52 g/mol
LogP9.13
Rot. Bonds1

About 5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene

5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene (PubChem CID 123288734) has the molecular formula C31H22 and a molecular weight of 394.52 g/mol. Its IUPAC name is 5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene.

Molecular Properties

Compound Name5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene
PubChem CID123288734
Molecular FormulaC31H22
Molecular Weight394.52 g/mol
Exact Mass394.17
IUPAC Name5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene
SMILESCC=Cc1cc2ccc3cc4c5ccccc5c(C)c5ccc6cc(c1C)c2c3c6c54
InChIInChI=1S/C31H22/c1-4-7-19-14-20-10-11-21-16-27-25-9-6-5-8-23(25)18(3)24-13-12-22-15-26(17(19)2)28(20)29(21)30(22)31(24)27/h4-16H,1-3H3
InChIKeyZPYLCWCZDBYCSF-UHFFFAOYSA-N
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 59.13
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 5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene with MolForge

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Related Compounds

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
ethane;9-methyl-10-[(Z)-prop-1-enyl]phenanthrene
CID 142106352
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.022,27]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21(30),22,24,26,28-hexadecaene
CID 21083013
12,23-dimethylheptacyclo[14.10.2.02,7.08,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,8(28),9,11,13,15,17,19,21,23,25-tetradecaene
CID 122390139
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
nonacyclo[17.11.1.14,8.02,17.03,14.05,30.020,25.027,31.012,32]dotriaconta-1(30),2(17),3(14),4,6,8(32),9,11,15,18,20,22,24,27(31),28-pentadecaene-13,26-dione
CID 4616247
decacyclo[15.15.1.16,30.02,15.03,12.04,31.05,10.021,33.023,32.024,29]tetratriaconta-1(33),2(15),3(12),4,6,8,10,13,16,18,20,22,24,26,28,30(34),31-heptadecaene
CID 21083061
2-methyl-4-prop-1-enylquinoline
CID 73094462
1-prop-1-enylanthracene
CID 54542061
1,2-bis[(E)-prop-1-enyl]naphthalene
CID 19743380
3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene
CID 143808978
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978

Frequently Asked Questions

What is the IUPAC name of 5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene?
The IUPAC name of 5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene (CID 123288734) is 5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene.
What is the SMILES notation for 5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene?
The canonical SMILES for 5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene is CC=Cc1cc2ccc3cc4c5ccccc5c(C)c5ccc6cc(c1C)c2c3c6c54.
What is the InChIKey of 5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene?
The InChIKey is ZPYLCWCZDBYCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22/c1-4-7-19-14-20-10-11-21-16-27-25-9-6-5-8-23(25)18(3)24-13-12-22-15-26(17(19)2)28(20)29(21)30(22)31(24)27/h4-16H,1-3H3.
What are the key properties of 5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene?
5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene has a molecular weight of 394.52 g/mol, XLogP of 9.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-dimethyl-6-prop-1-enylheptacyclo[11.11.1.14,24.02,11.03,8.014,19.021,25]hexacosa-1,3,5,7,9,11,13(25),14,16,18,20,22,24(26)-tridecaene is sourced from PubChem (CID 123288734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).