10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene

C48H37O2PS2 — CID 102414973

IUPAC10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene
SMILES[S-][P+]1(S)Oc2c(-c3c4ccccc4cc4ccccc34)cc3c(c2-c2c4c(cc(-c5c6ccccc6cc6ccccc56)c2O1)CCCC4)CCCC3
InChIInChI=1S/C48H37O2PS2/c52-51(53)49-47-41(43-35-19-7-1-13-29(35)25-30-14-2-8-20-36(30)43)27-33-17-5-11-23-39(33)45(47)46-40-24-12-6-18-34(40)28-42(48(46)50-51)44-37-21-9-3-15-31(37)26-32-16-4-10-22-38(32)44/h1-4,7-10,13-16,19-22,25-28H,5-6,11-12,17-18,23-24H2,(H,52,53)
InChIKeyIYKQSSZGWQHOQM-UHFFFAOYSA-N
MW740.93 g/mol
LogP13.98
Rot. Bonds2

About 10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene

10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene (PubChem CID 102414973) has the molecular formula C48H37O2PS2 and a molecular weight of 740.93 g/mol. Its IUPAC name is 10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene.

Molecular Properties

Compound Name10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene
PubChem CID102414973
Molecular FormulaC48H37O2PS2
Molecular Weight740.93 g/mol
Exact Mass740.20
IUPAC Name10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene
SMILES[S-][P+]1(S)Oc2c(-c3c4ccccc4cc4ccccc34)cc3c(c2-c2c4c(cc(-c5c6ccccc6cc6ccccc56)c2O1)CCCC4)CCCC3
InChIInChI=1S/C48H37O2PS2/c52-51(53)49-47-41(43-35-19-7-1-13-29(35)25-30-14-2-8-20-36(30)43)27-33-17-5-11-23-39(33)45(47)46-40-24-12-6-18-34(40)28-42(48(46)50-51)44-37-21-9-3-15-31(37)26-32-16-4-10-22-38(32)44/h1-4,7-10,13-16,19-22,25-28H,5-6,11-12,17-18,23-24H2,(H,52,53)
InChIKeyIYKQSSZGWQHOQM-UHFFFAOYSA-N
XLogP13.98
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.93
LogP ≤ 513.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene?
The IUPAC name of 10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene (CID 102414973) is 10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene.
What is the SMILES notation for 10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene?
The canonical SMILES for 10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene is [S-][P+]1(S)Oc2c(-c3c4ccccc4cc4ccccc34)cc3c(c2-c2c4c(cc(-c5c6ccccc6cc6ccccc56)c2O1)CCCC4)CCCC3.
What is the InChIKey of 10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene?
The InChIKey is IYKQSSZGWQHOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37O2PS2/c52-51(53)49-47-41(43-35-19-7-1-13-29(35)25-30-14-2-8-20-36(30)43)27-33-17-5-11-23-39(33)45(47)46-40-24-12-6-18-34(40)28-42(48(46)50-51)44-37-21-9-3-15-31(37)26-32-16-4-10-22-38(32)44/h1-4,7-10,13-16,19-22,25-28H,5-6,11-12,17-18,23-24H2,(H,52,53).
What are the key properties of 10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene?
10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene has a molecular weight of 740.93 g/mol, XLogP of 13.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-di(anthracen-9-yl)-13-sulfanyl-13-sulfido-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene is sourced from PubChem (CID 102414973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).