9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene

C39H28N2 — CID 118667433

IUPAC9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
SMILESCCn1c2ccccc2c2c3c(c4ccccc4c21)c1ccccc1c1c3c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C39H28N2/c1-2-40-32-22-12-10-20-30(32)35-37-34(26-16-6-8-18-28(26)38(35)40)27-17-7-9-19-29(27)39-36(37)31-21-11-13-23-33(31)41(39)24-25-14-4-3-5-15-25/h3-23H,2,24H2,1H3
InChIKeyWVMHTLPPXGGBHL-UHFFFAOYSA-N
MW524.67 g/mol
LogP10.43
Rot. Bonds3

About 9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene

9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene (PubChem CID 118667433) has the molecular formula C39H28N2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene.

Molecular Properties

Compound Name9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
PubChem CID118667433
Molecular FormulaC39H28N2
Molecular Weight524.67 g/mol
Exact Mass524.23
IUPAC Name9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
SMILESCCn1c2ccccc2c2c3c(c4ccccc4c21)c1ccccc1c1c3c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C39H28N2/c1-2-40-32-22-12-10-20-30(32)35-37-34(26-16-6-8-18-28(26)38(35)40)27-17-7-9-19-29(27)39-36(37)31-21-11-13-23-33(31)41(39)24-25-14-4-3-5-15-25/h3-23H,2,24H2,1H3
InChIKeyWVMHTLPPXGGBHL-UHFFFAOYSA-N
XLogP10.43
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?
The IUPAC name of 9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene (CID 118667433) is 9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene.
What is the SMILES notation for 9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?
The canonical SMILES for 9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene is CCn1c2ccccc2c2c3c(c4ccccc4c21)c1ccccc1c1c3c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?
The InChIKey is WVMHTLPPXGGBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2/c1-2-40-32-22-12-10-20-30(32)35-37-34(26-16-6-8-18-28(26)38(35)40)27-17-7-9-19-29(27)39-36(37)31-21-11-13-23-33(31)41(39)24-25-14-4-3-5-15-25/h3-23H,2,24H2,1H3.
What are the key properties of 9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?
9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene has a molecular weight of 524.67 g/mol, XLogP of 10.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-25-ethyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene is sourced from PubChem (CID 118667433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).