8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one

C44H28N2O — CID 155105305

IUPAC8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one
SMILESCCCCc1ccc2nc3c4c5cc(-c6ccccc6)c6ccc7ccc8c(-c9ccccc9)cc(c4c(=O)n3c2c1)c1c8c7c6c51
InChIInChI=1S/C44H28N2O/c1-2-3-10-24-15-20-34-35(21-24)46-43(45-34)41-32-22-30(25-11-6-4-7-12-25)28-18-16-27-17-19-29-31(26-13-8-5-9-14-26)23-33(42(41)44(46)47)40-38(29)36(27)37(28)39(32)40/h4-9,11-23H,2-3,10H2,1H3
InChIKeyCBZUCFQMCCCALA-UHFFFAOYSA-N
MW600.72 g/mol
LogP11.19
Rot. Bonds5

About 8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one

8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one (PubChem CID 155105305) has the molecular formula C44H28N2O and a molecular weight of 600.72 g/mol. Its IUPAC name is 8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one.

Molecular Properties

Compound Name8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one
PubChem CID155105305
Molecular FormulaC44H28N2O
Molecular Weight600.72 g/mol
Exact Mass600.22
IUPAC Name8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one
SMILESCCCCc1ccc2nc3c4c5cc(-c6ccccc6)c6ccc7ccc8c(-c9ccccc9)cc(c4c(=O)n3c2c1)c1c8c7c6c51
InChIInChI=1S/C44H28N2O/c1-2-3-10-24-15-20-34-35(21-24)46-43(45-34)41-32-22-30(25-11-6-4-7-12-25)28-18-16-27-17-19-29-31(26-13-8-5-9-14-26)23-33(42(41)44(46)47)40-38(29)36(27)37(28)39(32)40/h4-9,11-23H,2-3,10H2,1H3
InChIKeyCBZUCFQMCCCALA-UHFFFAOYSA-N
XLogP11.19
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one?
The IUPAC name of 8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one (CID 155105305) is 8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one.
What is the SMILES notation for 8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one?
The canonical SMILES for 8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one is CCCCc1ccc2nc3c4c5cc(-c6ccccc6)c6ccc7ccc8c(-c9ccccc9)cc(c4c(=O)n3c2c1)c1c8c7c6c51.
What is the InChIKey of 8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one?
The InChIKey is CBZUCFQMCCCALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2O/c1-2-3-10-24-15-20-34-35(21-24)46-43(45-34)41-32-22-30(25-11-6-4-7-12-25)28-18-16-27-17-19-29-31(26-13-8-5-9-14-26)23-33(42(41)44(46)47)40-38(29)36(27)37(28)39(32)40/h4-9,11-23H,2-3,10H2,1H3.
What are the key properties of 8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one?
8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one has a molecular weight of 600.72 g/mol, XLogP of 11.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-16,30-diphenyl-4,11-diazanonacyclo[21.5.2.02,13.03,11.05,10.014,27.017,26.020,25.024,28]triaconta-1(29),2(13),3,5(10),6,8,14,16,18,20(25),21,23(30),24(28),26-tetradecaen-12-one is sourced from PubChem (CID 155105305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).