ethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile

C27H34N2O4 — CID 142897203

IUPACethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile
SMILESCC.CC.COc1cc2c(cc1OC)-c1cnc3cc(OC)c(OC)cc3c1C(CC#N)C2
InChIInChI=1S/C23H22N2O4.2C2H6/c1-26-19-8-14-7-13(5-6-24)23-16-10-21(28-3)22(29-4)11-18(16)25-12-17(23)15(14)9-20(19)27-2;2*1-2/h8-13H,5,7H2,1-4H3;2*1-2H3
InChIKeyUBIMWLAGRFQQML-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.54
Rot. Bonds5

About ethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile

ethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile (PubChem CID 142897203) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile.

Molecular Properties

Compound Nameethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile
PubChem CID142897203
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Nameethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile
SMILESCC.CC.COc1cc2c(cc1OC)-c1cnc3cc(OC)c(OC)cc3c1C(CC#N)C2
InChIInChI=1S/C23H22N2O4.2C2H6/c1-26-19-8-14-7-13(5-6-24)23-16-10-21(28-3)22(29-4)11-18(16)25-12-17(23)15(14)9-20(19)27-2;2*1-2/h8-13H,5,7H2,1-4H3;2*1-2H3
InChIKeyUBIMWLAGRFQQML-UHFFFAOYSA-N
XLogP6.54
TPSA73.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile?
The IUPAC name of ethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile (CID 142897203) is ethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile.
What is the SMILES notation for ethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile?
The canonical SMILES for ethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile is CC.CC.COc1cc2c(cc1OC)-c1cnc3cc(OC)c(OC)cc3c1C(CC#N)C2.
What is the InChIKey of ethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile?
The InChIKey is UBIMWLAGRFQQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4.2C2H6/c1-26-19-8-14-7-13(5-6-24)23-16-10-21(28-3)22(29-4)11-18(16)25-12-17(23)15(14)9-20(19)27-2;2*1-2/h8-13H,5,7H2,1-4H3;2*1-2H3.
What are the key properties of ethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile?
ethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile has a molecular weight of 450.58 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2,3,8,9-tetramethoxy-11,12-dihydrobenzo[i]phenanthridin-11-yl)acetonitrile is sourced from PubChem (CID 142897203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).