(11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene

C40H32N2 — CID 145243697

IUPAC(11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene
SMILESCC(/C=C1/C=C\c2[nH]c3ccccc3c2-c2ccc3[nH]c4ccccc4c3c2C1(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32N2/c1-26(27-13-5-3-6-14-27)25-29-21-23-35-37(30-17-9-11-19-33(30)41-35)32-22-24-36-38(31-18-10-12-20-34(31)42-36)39(32)40(29,2)28-15-7-4-8-16-28/h3-26,41-42H,1-2H3/b23-21-,29-25-
InChIKeyFEMMRUKJJDIGBF-PUPPKSDCSA-N
MW540.71 g/mol
LogP10.53
Rot. Bonds3

About (11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene

(11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene (PubChem CID 145243697) has the molecular formula C40H32N2 and a molecular weight of 540.71 g/mol. Its IUPAC name is (11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene.

Molecular Properties

Compound Name(11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene
PubChem CID145243697
Molecular FormulaC40H32N2
Molecular Weight540.71 g/mol
Exact Mass540.26
IUPAC Name(11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene
SMILESCC(/C=C1/C=C\c2[nH]c3ccccc3c2-c2ccc3[nH]c4ccccc4c3c2C1(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32N2/c1-26(27-13-5-3-6-14-27)25-29-21-23-35-37(30-17-9-11-19-33(30)41-35)32-22-24-36-38(31-18-10-12-20-34(31)42-36)39(32)40(29,2)28-15-7-4-8-16-28/h3-26,41-42H,1-2H3/b23-21-,29-25-
InChIKeyFEMMRUKJJDIGBF-PUPPKSDCSA-N
XLogP10.53
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze (11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene?
The IUPAC name of (11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene (CID 145243697) is (11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene.
What is the SMILES notation for (11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene?
The canonical SMILES for (11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene is CC(/C=C1/C=C\c2[nH]c3ccccc3c2-c2ccc3[nH]c4ccccc4c3c2C1(C)c1ccccc1)c1ccccc1.
What is the InChIKey of (11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene?
The InChIKey is FEMMRUKJJDIGBF-PUPPKSDCSA-N. The full InChI is InChI=1S/C40H32N2/c1-26(27-13-5-3-6-14-27)25-29-21-23-35-37(30-17-9-11-19-33(30)41-35)32-22-24-36-38(31-18-10-12-20-34(31)42-36)39(32)40(29,2)28-15-7-4-8-16-28/h3-26,41-42H,1-2H3/b23-21-,29-25-.
What are the key properties of (11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene?
(11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene has a molecular weight of 540.71 g/mol, XLogP of 10.53, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,13Z)-14-methyl-14-phenyl-13-(2-phenylpropylidene)-9,23-diazahexacyclo[13.11.0.02,10.03,8.016,24.017,22]hexacosa-1(15),2(10),3,5,7,11,16(24),17,19,21,25-undecaene is sourced from PubChem (CID 145243697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).