(9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene

C40H33N9O2S2 — CID 23660605

IUPAC(9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene
SMILESC1=N/n2c(nnc2-c2ccccc2)SCc2cccc(n2)CSc2nnc(-c3ccccc3)n2/N=C/c2ccccc2OCCCOc2ccccc2/1
InChIInChI=1S/C40H33N9O2S2/c1-3-13-29(14-4-1)37-44-46-39-48(37)41-25-31-17-7-9-21-35(31)50-23-12-24-51-36-22-10-8-18-32(36)26-42-49-38(30-15-5-2-6-16-30)45-47-40(49)53-28-34-20-11-19-33(43-34)27-52-39/h1-11,13-22,25-26H,12,23-24,27-28H2/b41-25+,42-26+
InChIKeyLXWIOVQVOGFKBJ-RIVOPQIESA-N
MW735.90 g/mol
LogP8.11
Rot. Bonds2

About (9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene

(9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene (PubChem CID 23660605) has the molecular formula C40H33N9O2S2 and a molecular weight of 735.90 g/mol. Its IUPAC name is (9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene.

Molecular Properties

Compound Name(9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene
PubChem CID23660605
Molecular FormulaC40H33N9O2S2
Molecular Weight735.90 g/mol
Exact Mass735.22
IUPAC Name(9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene
SMILESC1=N/n2c(nnc2-c2ccccc2)SCc2cccc(n2)CSc2nnc(-c3ccccc3)n2/N=C/c2ccccc2OCCCOc2ccccc2/1
InChIInChI=1S/C40H33N9O2S2/c1-3-13-29(14-4-1)37-44-46-39-48(37)41-25-31-17-7-9-21-35(31)50-23-12-24-51-36-22-10-8-18-32(36)26-42-49-38(30-15-5-2-6-16-30)45-47-40(49)53-28-34-20-11-19-33(43-34)27-52-39/h1-11,13-22,25-26H,12,23-24,27-28H2/b41-25+,42-26+
InChIKeyLXWIOVQVOGFKBJ-RIVOPQIESA-N
XLogP8.11
TPSA117.49 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.90
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene?
The IUPAC name of (9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene (CID 23660605) is (9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene.
What is the SMILES notation for (9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene?
The canonical SMILES for (9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene is C1=N/n2c(nnc2-c2ccccc2)SCc2cccc(n2)CSc2nnc(-c3ccccc3)n2/N=C/c2ccccc2OCCCOc2ccccc2/1.
What is the InChIKey of (9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene?
The InChIKey is LXWIOVQVOGFKBJ-RIVOPQIESA-N. The full InChI is InChI=1S/C40H33N9O2S2/c1-3-13-29(14-4-1)37-44-46-39-48(37)41-25-31-17-7-9-21-35(31)50-23-12-24-51-36-22-10-8-18-32(36)26-42-49-38(30-15-5-2-6-16-30)45-47-40(49)53-28-34-20-11-19-33(43-34)27-52-39/h1-11,13-22,25-26H,12,23-24,27-28H2/b41-25+,42-26+.
What are the key properties of (9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene?
(9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene has a molecular weight of 735.90 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,28E)-7,31-diphenyl-17,21-dioxa-3,35-dithia-5,6,8,9,29,30,32,33,41-nonazahexacyclo[35.3.1.04,8.011,16.022,27.030,34]hentetraconta-1(41),4,6,9,11,13,15,22,24,26,28,31,33,37,39-pentadecaene is sourced from PubChem (CID 23660605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).