3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene

C43H25N3OS — CID 122524255

IUPAC3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene
SMILESc1ccc(-c2nc3cc4oc5c(ccc6c7ccccc7n(-c7cccc8c7sc7ccccc78)c65)c4cc3n2-c2ccccc2)cc1
InChIInChI=1S/C43H25N3OS/c1-3-12-26(13-4-1)43-44-34-25-38-33(24-37(34)45(43)27-14-5-2-6-15-27)31-23-22-30-28-16-7-9-19-35(28)46(40(30)41(31)47-38)36-20-11-18-32-29-17-8-10-21-39(29)48-42(32)36/h1-25H
InChIKeyNOIGOCHHCMJZAY-UHFFFAOYSA-N
MW631.76 g/mol
LogP12.06
Rot. Bonds3

About 3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene

3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene (PubChem CID 122524255) has the molecular formula C43H25N3OS and a molecular weight of 631.76 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene
PubChem CID122524255
Molecular FormulaC43H25N3OS
Molecular Weight631.76 g/mol
Exact Mass631.17
IUPAC Name3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene
SMILESc1ccc(-c2nc3cc4oc5c(ccc6c7ccccc7n(-c7cccc8c7sc7ccccc78)c65)c4cc3n2-c2ccccc2)cc1
InChIInChI=1S/C43H25N3OS/c1-3-12-26(13-4-1)43-44-34-25-38-33(24-37(34)45(43)27-14-5-2-6-15-27)31-23-22-30-28-16-7-9-19-35(28)46(40(30)41(31)47-38)36-20-11-18-32-29-17-8-10-21-39(29)48-42(32)36/h1-25H
InChIKeyNOIGOCHHCMJZAY-UHFFFAOYSA-N
XLogP12.06
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene?
The IUPAC name of 3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene (CID 122524255) is 3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene.
What is the SMILES notation for 3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene?
The canonical SMILES for 3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene is c1ccc(-c2nc3cc4oc5c(ccc6c7ccccc7n(-c7cccc8c7sc7ccccc78)c65)c4cc3n2-c2ccccc2)cc1.
What is the InChIKey of 3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene?
The InChIKey is NOIGOCHHCMJZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3OS/c1-3-12-26(13-4-1)43-44-34-25-38-33(24-37(34)45(43)27-14-5-2-6-15-27)31-23-22-30-28-16-7-9-19-35(28)46(40(30)41(31)47-38)36-20-11-18-32-29-17-8-10-21-39(29)48-42(32)36/h1-25H.
What are the key properties of 3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene?
3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene has a molecular weight of 631.76 g/mol, XLogP of 12.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-17,18-diphenyl-23-oxa-3,17,19-triazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14,16(20),18,21-decaene is sourced from PubChem (CID 122524255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).