5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene

C51H32N2OS2 — CID 126566682

IUPAC5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
SMILESCC1(C)c2ccc3c4ccccc4n(-c4cccc5c4sc4ccccc45)c3c2Oc2ccc3c4ccccc4n(-c4cccc5c4sc4ccccc45)c3c21
InChIInChI=1S/C51H32N2OS2/c1-51(2)37-27-25-34-30-14-4-8-20-39(30)53(41-22-12-18-36-32-16-6-10-24-44(32)56-50(36)41)47(34)48(37)54-42-28-26-33-29-13-3-7-19-38(29)52(46(33)45(42)51)40-21-11-17-35-31-15-5-9-23-43(31)55-49(35)40/h3-28H,1-2H3
InChIKeyAAHUYTTWOWJRJB-UHFFFAOYSA-N
MW752.96 g/mol
LogP15.05
Rot. Bonds2

About 5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene

5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene (PubChem CID 126566682) has the molecular formula C51H32N2OS2 and a molecular weight of 752.96 g/mol. Its IUPAC name is 5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene.

Molecular Properties

Compound Name5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
PubChem CID126566682
Molecular FormulaC51H32N2OS2
Molecular Weight752.96 g/mol
Exact Mass752.20
IUPAC Name5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
SMILESCC1(C)c2ccc3c4ccccc4n(-c4cccc5c4sc4ccccc45)c3c2Oc2ccc3c4ccccc4n(-c4cccc5c4sc4ccccc45)c3c21
InChIInChI=1S/C51H32N2OS2/c1-51(2)37-27-25-34-30-14-4-8-20-39(30)53(41-22-12-18-36-32-16-6-10-24-44(32)56-50(36)41)47(34)48(37)54-42-28-26-33-29-13-3-7-19-38(29)52(46(33)45(42)51)40-21-11-17-35-31-15-5-9-23-43(31)55-49(35)40/h3-28H,1-2H3
InChIKeyAAHUYTTWOWJRJB-UHFFFAOYSA-N
XLogP15.05
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene?
The IUPAC name of 5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene (CID 126566682) is 5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene.
What is the SMILES notation for 5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene?
The canonical SMILES for 5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene is CC1(C)c2ccc3c4ccccc4n(-c4cccc5c4sc4ccccc45)c3c2Oc2ccc3c4ccccc4n(-c4cccc5c4sc4ccccc45)c3c21.
What is the InChIKey of 5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene?
The InChIKey is AAHUYTTWOWJRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2OS2/c1-51(2)37-27-25-34-30-14-4-8-20-39(30)53(41-22-12-18-36-32-16-6-10-24-44(32)56-50(36)41)47(34)48(37)54-42-28-26-33-29-13-3-7-19-38(29)52(46(33)45(42)51)40-21-11-17-35-31-15-5-9-23-43(31)55-49(35)40/h3-28H,1-2H3.
What are the key properties of 5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene?
5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene has a molecular weight of 752.96 g/mol, XLogP of 15.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,19-di(dibenzothiophen-4-yl)-16,16-dimethyl-2-oxa-5,19-diazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene is sourced from PubChem (CID 126566682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).