spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]

C43H40N4O5 — CID 102307448

IUPACspiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]
SMILESC1=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc([nH]2)C2(c3ccc/1[nH]3)c1ccccc1-c1ccccc12
InChIInChI=1S/C43H40N4O5/c1-3-11-35-33(9-1)34-10-2-4-12-36(34)43(35)41-19-17-31(46-41)29-44-37-13-5-7-15-39(37)51-27-25-49-23-21-48-22-24-50-26-28-52-40-16-8-6-14-38(40)45-30-32-18-20-42(43)47-32/h1-20,29-30,46-47H,21-28H2/b44-29-,45-30-
InChIKeyMEBTVGVLLJJNTM-QSFOISPVSA-N
MW692.82 g/mol
LogP8.03
Rot. Bonds

About spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]

spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene] (PubChem CID 102307448) has the molecular formula C43H40N4O5 and a molecular weight of 692.82 g/mol. Its IUPAC name is spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene].

Molecular Properties

Compound Namespiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]
PubChem CID102307448
Molecular FormulaC43H40N4O5
Molecular Weight692.82 g/mol
Exact Mass692.30
IUPAC Namespiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]
SMILESC1=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc([nH]2)C2(c3ccc/1[nH]3)c1ccccc1-c1ccccc12
InChIInChI=1S/C43H40N4O5/c1-3-11-35-33(9-1)34-10-2-4-12-36(34)43(35)41-19-17-31(46-41)29-44-37-13-5-7-15-39(37)51-27-25-49-23-21-48-22-24-50-26-28-52-40-16-8-6-14-38(40)45-30-32-18-20-42(43)47-32/h1-20,29-30,46-47H,21-28H2/b44-29-,45-30-
InChIKeyMEBTVGVLLJJNTM-QSFOISPVSA-N
XLogP8.03
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]?
The IUPAC name of spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene] (CID 102307448) is spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene].
What is the SMILES notation for spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]?
The canonical SMILES for spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene] is C1=N\c2ccccc2OCCOCCOCCOCCOc2ccccc2/N=C\c2ccc([nH]2)C2(c3ccc/1[nH]3)c1ccccc1-c1ccccc12.
What is the InChIKey of spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]?
The InChIKey is MEBTVGVLLJJNTM-QSFOISPVSA-N. The full InChI is InChI=1S/C43H40N4O5/c1-3-11-35-33(9-1)34-10-2-4-12-36(34)43(35)41-19-17-31(46-41)29-44-37-13-5-7-15-39(37)51-27-25-49-23-21-48-22-24-50-26-28-52-40-16-8-6-14-38(40)45-30-32-18-20-42(43)47-32/h1-20,29-30,46-47H,21-28H2/b44-29-,45-30-.
What are the key properties of spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene]?
spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene] has a molecular weight of 692.82 g/mol, XLogP of 8.03, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[15,18,21,24,27-pentaoxa-8,34,39,40-tetrazapentacyclo[34.2.1.13,6.09,14.028,33]tetraconta-1(38),3,5,7,9,11,13,28,30,32,34,36-dodecaene-2,9'-fluorene] is sourced from PubChem (CID 102307448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).