10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide

C36H28O4S — CID 59155403

IUPAC10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide
SMILESCc1ccc(Cc2cc3ccccc3c3c2OS(=O)(=O)Oc2c(Cc4ccc(C)cc4)cc4ccccc4c2-3)cc1
InChIInChI=1S/C36H28O4S/c1-23-11-15-25(16-12-23)19-29-21-27-7-3-5-9-31(27)33-34-32-10-6-4-8-28(32)22-30(20-26-17-13-24(2)14-18-26)36(34)40-41(37,38)39-35(29)33/h3-18,21-22H,19-20H2,1-2H3
InChIKeyVVAKUKZTTIGQTL-UHFFFAOYSA-N
MW556.68 g/mol
LogP8.47
Rot. Bonds4

About 10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide

10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide (PubChem CID 59155403) has the molecular formula C36H28O4S and a molecular weight of 556.68 g/mol. Its IUPAC name is 10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide.

Molecular Properties

Compound Name10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide
PubChem CID59155403
Molecular FormulaC36H28O4S
Molecular Weight556.68 g/mol
Exact Mass556.17
IUPAC Name10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide
SMILESCc1ccc(Cc2cc3ccccc3c3c2OS(=O)(=O)Oc2c(Cc4ccc(C)cc4)cc4ccccc4c2-3)cc1
InChIInChI=1S/C36H28O4S/c1-23-11-15-25(16-12-23)19-29-21-27-7-3-5-9-31(27)33-34-32-10-6-4-8-28(32)22-30(20-26-17-13-24(2)14-18-26)36(34)40-41(37,38)39-35(29)33/h3-18,21-22H,19-20H2,1-2H3
InChIKeyVVAKUKZTTIGQTL-UHFFFAOYSA-N
XLogP8.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide?
The IUPAC name of 10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide (CID 59155403) is 10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide.
What is the SMILES notation for 10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide?
The canonical SMILES for 10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide is Cc1ccc(Cc2cc3ccccc3c3c2OS(=O)(=O)Oc2c(Cc4ccc(C)cc4)cc4ccccc4c2-3)cc1.
What is the InChIKey of 10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide?
The InChIKey is VVAKUKZTTIGQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O4S/c1-23-11-15-25(16-12-23)19-29-21-27-7-3-5-9-31(27)33-34-32-10-6-4-8-28(32)22-30(20-26-17-13-24(2)14-18-26)36(34)40-41(37,38)39-35(29)33/h3-18,21-22H,19-20H2,1-2H3.
What are the key properties of 10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide?
10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide has a molecular weight of 556.68 g/mol, XLogP of 8.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis[(4-methylphenyl)methyl]-12,14-dioxa-13λ6-thiapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13,13-dioxide is sourced from PubChem (CID 59155403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).