ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene

C31H34 — CID 160763232

IUPACethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene
SMILESCC.CC.CC.c1ccc2c(c1)Cc1cc3c4ccccc4c4ccccc4c3cc1-2
InChIInChI=1S/C25H16.3C2H6/c1-2-8-18-16(7-1)13-17-14-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)25(24)15-23(17)18;3*1-2/h1-12,14-15H,13H2;3*1-2H3
InChIKeyRYIRALACBIJHFN-UHFFFAOYSA-N
MW406.61 g/mol
LogP9.80
Rot. Bonds

About ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene

ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene (PubChem CID 160763232) has the molecular formula C31H34 and a molecular weight of 406.61 g/mol. Its IUPAC name is ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene.

Molecular Properties

Compound Nameethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene
PubChem CID160763232
Molecular FormulaC31H34
Molecular Weight406.61 g/mol
Exact Mass406.27
IUPAC Nameethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene
SMILESCC.CC.CC.c1ccc2c(c1)Cc1cc3c4ccccc4c4ccccc4c3cc1-2
InChIInChI=1S/C25H16.3C2H6/c1-2-8-18-16(7-1)13-17-14-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)25(24)15-23(17)18;3*1-2/h1-12,14-15H,13H2;3*1-2H3
InChIKeyRYIRALACBIJHFN-UHFFFAOYSA-N
XLogP9.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene with MolForge

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Related Compounds

nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4(16),5,8,10,12,14,19,21(33),22,25,27,29,31-pentadecaene
CID 59863436
15-azaoctacyclo[18.11.0.02,14.04,12.05,10.015,19.022,30.023,28]hentriaconta-1(20),2(14),3,5,7,9,12,16,18,21,23,25,27,30-tetradecaene
CID 157310210
hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene;pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 163701410
ethane;2-ethyltriphenylene;9H-fluorene
CID 158463433
5-methyl-11H-indeno[1,2-b]carbazole
CID 71127484
28,28-dimethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1,3(16),4,6,8,10,12,14,17,19,21(29),22,24,26,30-pentadecaene
CID 157108235
tris(6,12-dihydroindeno[1,2-b]fluorene);ethane;phenanthrene;bis(9,9'-spirobi[fluorene])
CID 161230311
bis(6,12-dihydroindeno[1,2-b]fluorene);ethane;bis(9H-fluorene);phenanthrene;bis(9,9'-spirobi[fluorene])
CID 161124439
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CID 174601741
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CID 158472914
cadmium;9H-fluorene
CID 175337736
9H-fluorene;trihydrofluoride
CID 172854917

Frequently Asked Questions

What is the IUPAC name of ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene?
The IUPAC name of ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene (CID 160763232) is ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene.
What is the SMILES notation for ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene?
The canonical SMILES for ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene is CC.CC.CC.c1ccc2c(c1)Cc1cc3c4ccccc4c4ccccc4c3cc1-2.
What is the InChIKey of ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene?
The InChIKey is RYIRALACBIJHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16.3C2H6/c1-2-8-18-16(7-1)13-17-14-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)25(24)15-23(17)18;3*1-2/h1-12,14-15H,13H2;3*1-2H3.
What are the key properties of ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene?
ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene has a molecular weight of 406.61 g/mol, XLogP of 9.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,24-dodecaene is sourced from PubChem (CID 160763232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).