8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene

C78H60P4S6 — CID 139041027

IUPAC8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene
SMILESc1ccc2c(c1)CSc1ccccc1P1c3ccccc3SCc3ccccc3P2c2ccccc2CSc2ccccc21.c1ccc2c(c1)CSc1ccccc1P1c3ccccc3SCc3ccccc3P2c2ccccc2CSc2ccccc21
InChIInChI=1S/2C39H30P2S3/c2*1-4-16-31-28(13-1)25-42-37-22-10-7-19-34(37)41-35-20-8-11-23-38(35)43-26-29-14-2-5-17-32(29)40(31)33-18-6-3-15-30(33)27-44-39-24-12-9-21-36(39)41/h2*1-24H,25-27H2
InChIKeyLKGJBEGVLQOTJK-UHFFFAOYSA-N
MW1313.64 g/mol
LogP17.41
Rot. Bonds

About 8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene

8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene (PubChem CID 139041027) has the molecular formula C78H60P4S6 and a molecular weight of 1313.64 g/mol. Its IUPAC name is 8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene.

Molecular Properties

Compound Name8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene
PubChem CID139041027
Molecular FormulaC78H60P4S6
Molecular Weight1313.64 g/mol
Exact Mass1312.20
IUPAC Name8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene
SMILESc1ccc2c(c1)CSc1ccccc1P1c3ccccc3SCc3ccccc3P2c2ccccc2CSc2ccccc21.c1ccc2c(c1)CSc1ccccc1P1c3ccccc3SCc3ccccc3P2c2ccccc2CSc2ccccc21
InChIInChI=1S/2C39H30P2S3/c2*1-4-16-31-28(13-1)25-42-37-22-10-7-19-34(37)41-35-20-8-11-23-38(35)43-26-29-14-2-5-17-32(29)40(31)33-18-6-3-15-30(33)27-44-39-24-12-9-21-36(39)41/h2*1-24H,25-27H2
InChIKeyLKGJBEGVLQOTJK-UHFFFAOYSA-N
XLogP17.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.64
LogP ≤ 517.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene with MolForge

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Related Compounds

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CID 166919119
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benzene;chloroform;bis(8,24,37-trithia-1,16-disilaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene)
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2-methoxyethanamine;7-thiabicyclo[4.2.0]octa-1,3,5-triene;hydrochloride
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7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepine
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3-benzyl-2,5-dihydro-1-benzothiepine
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(11R)-6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide
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CID 134484231

Frequently Asked Questions

What is the IUPAC name of 8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene?
The IUPAC name of 8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene (CID 139041027) is 8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene.
What is the SMILES notation for 8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene?
The canonical SMILES for 8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene is c1ccc2c(c1)CSc1ccccc1P1c3ccccc3SCc3ccccc3P2c2ccccc2CSc2ccccc21.c1ccc2c(c1)CSc1ccccc1P1c3ccccc3SCc3ccccc3P2c2ccccc2CSc2ccccc21.
What is the InChIKey of 8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene?
The InChIKey is LKGJBEGVLQOTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H30P2S3/c2*1-4-16-31-28(13-1)25-42-37-22-10-7-19-34(37)41-35-20-8-11-23-38(35)43-26-29-14-2-5-17-32(29)40(31)33-18-6-3-15-30(33)27-44-39-24-12-9-21-36(39)41/h2*1-24H,25-27H2.
What are the key properties of 8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene?
8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene has a molecular weight of 1313.64 g/mol, XLogP of 17.41, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,24,37-trithia-1,16-diphosphaoctacyclo[14.14.14.02,7.010,15.017,22.025,30.031,36.039,44]tetratetraconta-2,4,6,10,12,14,17,19,21,25,27,29,31,33,35,39,41,43-octadecaene is sourced from PubChem (CID 139041027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).