12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine

C40H46N6O2 — CID 5465783

IUPAC12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine
SMILESCCCCc1c2c(nc3c1CCc1cc4cc5c(nc4nc1-3)-c1nc3c(c(CCCC)c1CC5)CCC/C3=N/OC)/C(=N\OC)CCC2
InChIInChI=1S/C40H46N6O2/c1-5-7-11-26-28-13-9-15-32(45-47-3)36(28)41-38-30(26)19-17-23-21-25-22-24-18-20-31-27(12-8-6-2)29-14-10-16-33(46-48-4)37(29)42-39(31)35(24)44-40(25)43-34(23)38/h21-22H,5-20H2,1-4H3/b45-32-,46-33-
InChIKeyYZQPPZXHJBVPPY-MCCADXDESA-N
MW642.85 g/mol
LogP8.01
Rot. Bonds8

About 12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine

12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine (PubChem CID 5465783) has the molecular formula C40H46N6O2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine.

Molecular Properties

Compound Name12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine
PubChem CID5465783
Molecular FormulaC40H46N6O2
Molecular Weight642.85 g/mol
Exact Mass642.37
IUPAC Name12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine
SMILESCCCCc1c2c(nc3c1CCc1cc4cc5c(nc4nc1-3)-c1nc3c(c(CCCC)c1CC5)CCC/C3=N/OC)/C(=N\OC)CCC2
InChIInChI=1S/C40H46N6O2/c1-5-7-11-26-28-13-9-15-32(45-47-3)36(28)41-38-30(26)19-17-23-21-25-22-24-18-20-31-27(12-8-6-2)29-14-10-16-33(46-48-4)37(29)42-39(31)35(24)44-40(25)43-34(23)38/h21-22H,5-20H2,1-4H3/b45-32-,46-33-
InChIKeyYZQPPZXHJBVPPY-MCCADXDESA-N
XLogP8.01
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine?
The IUPAC name of 12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine (CID 5465783) is 12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine.
What is the SMILES notation for 12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine?
The canonical SMILES for 12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine is CCCCc1c2c(nc3c1CCc1cc4cc5c(nc4nc1-3)-c1nc3c(c(CCCC)c1CC5)CCC/C3=N/OC)/C(=N\OC)CCC2.
What is the InChIKey of 12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine?
The InChIKey is YZQPPZXHJBVPPY-MCCADXDESA-N. The full InChI is InChI=1S/C40H46N6O2/c1-5-7-11-26-28-13-9-15-32(45-47-3)36(28)41-38-30(26)19-17-23-21-25-22-24-18-20-31-27(12-8-6-2)29-14-10-16-33(46-48-4)37(29)42-39(31)35(24)44-40(25)43-34(23)38/h21-22H,5-20H2,1-4H3/b45-32-,46-33-.
What are the key properties of 12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine?
12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine has a molecular weight of 642.85 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,24-dibutyl-7-N,29-N-dimethoxy-2,5,31,34-tetrazaoctacyclo[16.16.0.03,16.04,13.06,11.020,33.023,32.025,30]tetratriaconta-1,3(16),4(13),5,11,17,19,23(32),24,30,33-undecaene-7,29-diimine is sourced from PubChem (CID 5465783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).