4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine

C44H33O2PS2 — CID 178184103

IUPAC4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine
SMILESCc1cc(-c2c3ccccc3cc3ccccc23)c2c(c1C)-c1c(C)c(C)cc(-c3c4ccccc4cc4ccccc34)c1OP(=S)(S)O2
InChIInChI=1S/C44H33O2PS2/c1-25-21-37(41-33-17-9-5-13-29(33)23-30-14-6-10-18-34(30)41)43-39(27(25)3)40-28(4)26(2)22-38(44(40)46-47(48,49)45-43)42-35-19-11-7-15-31(35)24-32-16-8-12-20-36(32)42/h5-24H,1-4H3,(H,48,49)
InChIKeyHJUYLHOWBHTZIK-UHFFFAOYSA-N
MW688.85 g/mol
LogP13.46
Rot. Bonds2

About 4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine

4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 178184103) has the molecular formula C44H33O2PS2 and a molecular weight of 688.85 g/mol. Its IUPAC name is 4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID178184103
Molecular FormulaC44H33O2PS2
Molecular Weight688.85 g/mol
Exact Mass688.17
IUPAC Name4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine
SMILESCc1cc(-c2c3ccccc3cc3ccccc23)c2c(c1C)-c1c(C)c(C)cc(-c3c4ccccc4cc4ccccc34)c1OP(=S)(S)O2
InChIInChI=1S/C44H33O2PS2/c1-25-21-37(41-33-17-9-5-13-29(33)23-30-14-6-10-18-34(30)41)43-39(27(25)3)40-28(4)26(2)22-38(44(40)46-47(48,49)45-43)42-35-19-11-7-15-31(35)24-32-16-8-12-20-36(32)42/h5-24H,1-4H3,(H,48,49)
InChIKeyHJUYLHOWBHTZIK-UHFFFAOYSA-N
XLogP13.46
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 513.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10,16-dimethyl-13-sulfanyl-13-sulfanylidene-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 164665042
9-anthracen-9-ylanthracene;toluene
CID 86148014
2,3-dimethyl-1-naphthalen-1-ylnaphthalene
CID 54572329
13-hydroxy-10,16-bis(4-methylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 23110717
4-[10-(5-anthracen-9-yl-2,4-dihydroxyphenyl)anthracen-9-yl]-6-[3,5-bis[5-[10-(5-anthracen-9-yl-2,4-dihydroxyphenyl)anthracen-9-yl]-2,4-dihydroxyphenyl]-2,4,6-trimethylphenyl]benzene-1,3-diol
CID 122211768
10,16-di(anthracen-9-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide;pyridine
CID 11851157
2-methyl-1-(3-methylnaphthalen-1-yl)naphthalene
CID 15148511
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317
9-methylanthracene;naphthalene
CID 142881908
3-(2,5-dimethylphenyl)-1-[3-(2,5-dimethylphenyl)-2-methylnaphthalen-1-yl]-2-methylnaphthalene
CID 140603460
1-(4-chlorophenyl)-2,3-dimethylnaphthalene
CID 123950118
2-anthracen-9-yl-3-methylfuran
CID 139238937

Frequently Asked Questions

What is the IUPAC name of 4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine (CID 178184103) is 4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine is Cc1cc(-c2c3ccccc3cc3ccccc23)c2c(c1C)-c1c(C)c(C)cc(-c3c4ccccc4cc4ccccc34)c1OP(=S)(S)O2.
What is the InChIKey of 4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is HJUYLHOWBHTZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33O2PS2/c1-25-21-37(41-33-17-9-5-13-29(33)23-30-14-6-10-18-34(30)41)43-39(27(25)3)40-28(4)26(2)22-38(44(40)46-47(48,49)45-43)42-35-19-11-7-15-31(35)24-32-16-8-12-20-36(32)42/h5-24H,1-4H3,(H,48,49).
What are the key properties of 4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine?
4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 688.85 g/mol, XLogP of 13.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-di(anthracen-9-yl)-1,2,10,11-tetramethyl-6-sulfanyl-6-sulfanylidenebenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 178184103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).