6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

C33H28N2 — CID 145017998

IUPAC6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCCCCc1ccc(-c2ccc3c(c2)[nH]c2c3ccc3c2ccc2c4ccc(C)cc4[nH]c23)cc1
InChIInChI=1S/C33H28N2/c1-3-4-5-21-7-9-22(10-8-21)23-11-13-25-27-15-17-28-29(33(27)35-31(25)19-23)16-14-26-24-12-6-20(2)18-30(24)34-32(26)28/h6-19,34-35H,3-5H2,1-2H3
InChIKeyKHDLEANVHQYLBM-UHFFFAOYSA-N
MW452.60 g/mol
LogP9.43
Rot. Bonds4

About 6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (PubChem CID 145017998) has the molecular formula C33H28N2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.

Molecular Properties

Compound Name6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
PubChem CID145017998
Molecular FormulaC33H28N2
Molecular Weight452.60 g/mol
Exact Mass452.23
IUPAC Name6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCCCCc1ccc(-c2ccc3c(c2)[nH]c2c3ccc3c2ccc2c4ccc(C)cc4[nH]c23)cc1
InChIInChI=1S/C33H28N2/c1-3-4-5-21-7-9-22(10-8-21)23-11-13-25-27-15-17-28-29(33(27)35-31(25)19-23)16-14-26-24-12-6-20(2)18-30(24)34-32(26)28/h6-19,34-35H,3-5H2,1-2H3
InChIKeyKHDLEANVHQYLBM-UHFFFAOYSA-N
XLogP9.43
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze 6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The IUPAC name of 6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (CID 145017998) is 6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.
What is the SMILES notation for 6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The canonical SMILES for 6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is CCCCc1ccc(-c2ccc3c(c2)[nH]c2c3ccc3c2ccc2c4ccc(C)cc4[nH]c23)cc1.
What is the InChIKey of 6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The InChIKey is KHDLEANVHQYLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2/c1-3-4-5-21-7-9-22(10-8-21)23-11-13-25-27-15-17-28-29(33(27)35-31(25)19-23)16-14-26-24-12-6-20(2)18-30(24)34-32(26)28/h6-19,34-35H,3-5H2,1-2H3.
What are the key properties of 6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene has a molecular weight of 452.60 g/mol, XLogP of 9.43, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylphenyl)-18-methyl-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is sourced from PubChem (CID 145017998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).