(9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene

C42H52N4 — CID 102099170

IUPAC(9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene
SMILESc1cc2ccc1CN[C@H]1CCCC[C@@H]1NCc1ccc(cc1)Cc1ccc(cc1)CN[C@@H]1CCCC[C@H]1NCc1ccc(cc1)C2
InChIInChI=1S/C42H52N4/c1-2-6-40-39(5-1)43-27-35-17-9-31(10-18-35)25-33-13-21-37(22-14-33)29-45-41-7-3-4-8-42(41)46-30-38-23-15-34(16-24-38)26-32-11-19-36(20-12-32)28-44-40/h9-24,39-46H,1-8,25-30H2/t39-,40-,41+,42+
InChIKeyLTENKHCZLVOGAN-CTHWABHMSA-N
MW612.91 g/mol
LogP7.56
Rot. Bonds

About (9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene

(9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene (PubChem CID 102099170) has the molecular formula C42H52N4 and a molecular weight of 612.91 g/mol. Its IUPAC name is (9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene.

Molecular Properties

Compound Name(9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene
PubChem CID102099170
Molecular FormulaC42H52N4
Molecular Weight612.91 g/mol
Exact Mass612.42
IUPAC Name(9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene
SMILESc1cc2ccc1CN[C@H]1CCCC[C@@H]1NCc1ccc(cc1)Cc1ccc(cc1)CN[C@@H]1CCCC[C@H]1NCc1ccc(cc1)C2
InChIInChI=1S/C42H52N4/c1-2-6-40-39(5-1)43-27-35-17-9-31(10-18-35)25-33-13-21-37(22-14-33)29-45-41-7-3-4-8-42(41)46-30-38-23-15-34(16-24-38)26-32-11-19-36(20-12-32)28-44-40/h9-24,39-46H,1-8,25-30H2/t39-,40-,41+,42+
InChIKeyLTENKHCZLVOGAN-CTHWABHMSA-N
XLogP7.56
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.91
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene?
The IUPAC name of (9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene (CID 102099170) is (9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene.
What is the SMILES notation for (9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene?
The canonical SMILES for (9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene is c1cc2ccc1CN[C@H]1CCCC[C@@H]1NCc1ccc(cc1)Cc1ccc(cc1)CN[C@@H]1CCCC[C@H]1NCc1ccc(cc1)C2.
What is the InChIKey of (9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene?
The InChIKey is LTENKHCZLVOGAN-CTHWABHMSA-N. The full InChI is InChI=1S/C42H52N4/c1-2-6-40-39(5-1)43-27-35-17-9-31(10-18-35)25-33-13-21-37(22-14-33)29-45-41-7-3-4-8-42(41)46-30-38-23-15-34(16-24-38)26-32-11-19-36(20-12-32)28-44-40/h9-24,39-46H,1-8,25-30H2/t39-,40-,41+,42+.
What are the key properties of (9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene?
(9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene has a molecular weight of 612.91 g/mol, XLogP of 7.56, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,14S,28R,33R)-8,15,27,34-tetrazaheptacyclo[34.2.2.23,6.217,20.222,25.09,14.028,33]hexatetraconta-1(38),3(46),4,6(45),17(44),18,20(43),22,24,36,39,41-dodecaene is sourced from PubChem (CID 102099170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).