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

C22H17O2PS2 — CID 164665042

IUPAC10,16-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
SMILESCc1cc2ccccc2c2c1OP(=S)(S)Oc1c(C)cc3ccccc3c1-2
InChIInChI=1S/C22H17O2PS2/c1-13-11-15-7-3-5-9-17(15)19-20-18-10-6-4-8-16(18)12-14(2)22(20)24-25(26,27)23-21(13)19/h3-12H,1-2H3,(H,26,27)
InChIKeyOZOIACNHZKUDNP-UHFFFAOYSA-N
MW408.48 g/mol
LogP7.20
Rot. Bonds

About 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

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 (PubChem CID 164665042) has the molecular formula C22H17O2PS2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,16-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
PubChem CID164665042
Molecular FormulaC22H17O2PS2
Molecular Weight408.48 g/mol
Exact Mass408.04
IUPAC Name10,16-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
SMILESCc1cc2ccccc2c2c1OP(=S)(S)Oc1c(C)cc3ccccc3c1-2
InChIInChI=1S/C22H17O2PS2/c1-13-11-15-7-3-5-9-17(15)19-20-18-10-6-4-8-16(18)12-14(2)22(20)24-25(26,27)23-21(13)19/h3-12H,1-2H3,(H,26,27)
InChIKeyOZOIACNHZKUDNP-UHFFFAOYSA-N
XLogP7.20
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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2-methylnaphtho[1,2-b]oxirene
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10,15-dimethyl-12,13-dithiapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 57370960
2-methyl-1-(3-methylnaphthalen-1-yl)naphthalene
CID 15148511
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
ethane;methane;9-methylphenanthrene
CID 169171289
9-anthracen-9-ylanthracene;toluene
CID 86148014
1,3-dimethylnaphthalene;ethane
CID 145447624
ethane;methane;9-methylphenanthrene
CID 144916914
2-[1-[2-(2-hydroxyphenyl)-3-methylnaphthalen-1-yl]-3-methylnaphthalen-2-yl]phenol
CID 4181148
2,3-dimethyl-1-naphthalen-1-ylnaphthalene
CID 54572329
6-methylbenzo[a]anthracene-7,12-dione
CID 12934886

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2ccccc2c2c1OP(=S)(S)Oc1c(C)cc3ccccc3c1-2.
What is the InChIKey of 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?
The InChIKey is OZOIACNHZKUDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17O2PS2/c1-13-11-15-7-3-5-9-17(15)19-20-18-10-6-4-8-16(18)12-14(2)22(20)24-25(26,27)23-21(13)19/h3-12H,1-2H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 408.48 g/mol, XLogP of 7.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164665042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).