(4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene

C44H44N2O2S — CID 135030592

IUPAC(4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene
SMILESc1ccc(CN2Cc3cccc(c3)CN(Cc3ccccc3)[C@H](c3ccccc3)COCc3ccc(s3)COC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C44H44N2O2S/c1-5-14-35(15-6-1)27-45-29-37-18-13-19-38(26-37)30-46(28-36-16-7-2-8-17-36)44(40-22-11-4-12-23-40)34-48-32-42-25-24-41(49-42)31-47-33-43(45)39-20-9-3-10-21-39/h1-26,43-44H,27-34H2/t43-,44-/m0/s1
InChIKeyJTDQHFCEPKWAFH-CXNSMIOJSA-N
MW664.92 g/mol
LogP9.98
Rot. Bonds6

About (4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene

(4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene (PubChem CID 135030592) has the molecular formula C44H44N2O2S and a molecular weight of 664.92 g/mol. Its IUPAC name is (4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene.

Molecular Properties

Compound Name(4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene
PubChem CID135030592
Molecular FormulaC44H44N2O2S
Molecular Weight664.92 g/mol
Exact Mass664.31
IUPAC Name(4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene
SMILESc1ccc(CN2Cc3cccc(c3)CN(Cc3ccccc3)[C@H](c3ccccc3)COCc3ccc(s3)COC[C@H]2c2ccccc2)cc1
InChIInChI=1S/C44H44N2O2S/c1-5-14-35(15-6-1)27-45-29-37-18-13-19-38(26-37)30-46(28-36-16-7-2-8-17-36)44(40-22-11-4-12-23-40)34-48-32-42-25-24-41(49-42)31-47-33-43(45)39-20-9-3-10-21-39/h1-26,43-44H,27-34H2/t43-,44-/m0/s1
InChIKeyJTDQHFCEPKWAFH-CXNSMIOJSA-N
XLogP9.98
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.92
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene?
The IUPAC name of (4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene (CID 135030592) is (4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene.
What is the SMILES notation for (4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene?
The canonical SMILES for (4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene is c1ccc(CN2Cc3cccc(c3)CN(Cc3ccccc3)[C@H](c3ccccc3)COCc3ccc(s3)COC[C@H]2c2ccccc2)cc1.
What is the InChIKey of (4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene?
The InChIKey is JTDQHFCEPKWAFH-CXNSMIOJSA-N. The full InChI is InChI=1S/C44H44N2O2S/c1-5-14-35(15-6-1)27-45-29-37-18-13-19-38(26-37)30-46(28-36-16-7-2-8-17-36)44(40-22-11-4-12-23-40)34-48-32-42-25-24-41(49-42)31-47-33-43(45)39-20-9-3-10-21-39/h1-26,43-44H,27-34H2/t43-,44-/m0/s1.
What are the key properties of (4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene?
(4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene has a molecular weight of 664.92 g/mol, XLogP of 9.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,15R)-3,16-dibenzyl-4,15-diphenyl-6,13-dioxa-23-thia-3,16-diazatricyclo[16.3.1.18,11]tricosa-1(22),8,10,18,20-pentaene is sourced from PubChem (CID 135030592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).