ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene

C33H28 — CID 142005212

IUPACethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
SMILESCC.CCC1c2c(c3ccccc3c3ccccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C31H22.C2H6/c1-2-19-28-24-15-7-3-11-20(24)22-13-5-9-17-26(22)30(28)31-27-18-10-6-14-23(27)21-12-4-8-16-25(21)29(19)31;1-2/h3-19H,2H2,1H3;1-2H3
InChIKeyMMGBCYQOZPNCAW-UHFFFAOYSA-N
MW424.59 g/mol
LogP9.85
Rot. Bonds1

About ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene

ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene (PubChem CID 142005212) has the molecular formula C33H28 and a molecular weight of 424.59 g/mol. Its IUPAC name is ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Nameethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
PubChem CID142005212
Molecular FormulaC33H28
Molecular Weight424.59 g/mol
Exact Mass424.22
IUPAC Nameethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
SMILESCC.CCC1c2c(c3ccccc3c3ccccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C31H22.C2H6/c1-2-19-28-24-15-7-3-11-20(24)22-13-5-9-17-26(22)30(28)31-27-18-10-6-14-23(27)21-12-4-8-16-25(21)29(19)31;1-2/h3-19H,2H2,1H3;1-2H3
InChIKeyMMGBCYQOZPNCAW-UHFFFAOYSA-N
XLogP9.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene with MolForge

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Related Compounds

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CID 157434861
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CID 143856164

Frequently Asked Questions

What is the IUPAC name of ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
The IUPAC name of ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene (CID 142005212) is ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene.
What is the SMILES notation for ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
The canonical SMILES for ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene is CC.CCC1c2c(c3ccccc3c3ccccc23)-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
The InChIKey is MMGBCYQOZPNCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22.C2H6/c1-2-19-28-24-15-7-3-11-20(24)22-13-5-9-17-26(22)30(28)31-27-18-10-6-14-23(27)21-12-4-8-16-25(21)29(19)31;1-2/h3-19H,2H2,1H3;1-2H3.
What are the key properties of ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene has a molecular weight of 424.59 g/mol, XLogP of 9.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;16-ethylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 142005212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).