39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene

C44H60N4 — CID 177498983

IUPAC39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene
SMILESC1=CC2CCC1C1C3CCC4NC(C5NC(CCC6NC(C(N3)C21)C1C2C=CC(CC2)C61)C1C2C=CC(CC2)C51)C1C2C=CC(CC2)C41
InChIInChI=1S/C44H60N4/c1-9-25-10-2-21(1)33-29-17-18-30-34-22-5-13-27(14-6-22)39(34)43(47-30)44-40-28-15-7-24(8-16-28)36(40)32(48-44)20-19-31-35-23-3-11-26(12-4-23)38(35)42(46-31)41(45-29)37(25)33/h1,3,5,7,9,11,13,15,21-48H,2,4,6,8,10,12,14,16-20H2
InChIKeyCBSSEIUCXSLBSY-UHFFFAOYSA-N
MW644.99 g/mol
LogP6.24
Rot. Bonds

About 39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene

39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene (PubChem CID 177498983) has the molecular formula C44H60N4 and a molecular weight of 644.99 g/mol. Its IUPAC name is 39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene.

Molecular Properties

Compound Name39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene
PubChem CID177498983
Molecular FormulaC44H60N4
Molecular Weight644.99 g/mol
Exact Mass644.48
IUPAC Name39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene
SMILESC1=CC2CCC1C1C3CCC4NC(C5NC(CCC6NC(C(N3)C21)C1C2C=CC(CC2)C61)C1C2C=CC(CC2)C51)C1C2C=CC(CC2)C41
InChIInChI=1S/C44H60N4/c1-9-25-10-2-21(1)33-29-17-18-30-34-22-5-13-27(14-6-22)39(34)43(47-30)44-40-28-15-7-24(8-16-28)36(40)32(48-44)20-19-31-35-23-3-11-26(12-4-23)38(35)42(46-31)41(45-29)37(25)33/h1,3,5,7,9,11,13,15,21-48H,2,4,6,8,10,12,14,16-20H2
InChIKeyCBSSEIUCXSLBSY-UHFFFAOYSA-N
XLogP6.24
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.99
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene?
The IUPAC name of 39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene (CID 177498983) is 39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene.
What is the SMILES notation for 39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene?
The canonical SMILES for 39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene is C1=CC2CCC1C1C3CCC4NC(C5NC(CCC6NC(C(N3)C21)C1C2C=CC(CC2)C61)C1C2C=CC(CC2)C51)C1C2C=CC(CC2)C41.
What is the InChIKey of 39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene?
The InChIKey is CBSSEIUCXSLBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N4/c1-9-25-10-2-21(1)33-29-17-18-30-34-22-5-13-27(14-6-22)39(34)43(47-30)44-40-28-15-7-24(8-16-28)36(40)32(48-44)20-19-31-35-23-3-11-26(12-4-23)38(35)42(46-31)41(45-29)37(25)33/h1,3,5,7,9,11,13,15,21-48H,2,4,6,8,10,12,14,16-20H2.
What are the key properties of 39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene?
39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene has a molecular weight of 644.99 g/mol, XLogP of 6.24, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene is sourced from PubChem (CID 177498983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).