[17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol

C44H26N2O4S — CID 155760882

IUPAC[17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol
SMILESCOc1ccc2c3ccc(CO)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1
InChIInChI=1S/C44H26N2O4S/c1-48-24-17-19-26-25-18-16-23(22-47)20-33(25)37-38(34(26)21-24)46-40-39(45-37)43(31-12-6-10-29-27-8-2-4-14-35(27)49-41(29)31)51-44(40)32-13-7-11-30-28-9-3-5-15-36(28)50-42(30)32/h2-21,47H,22H2,1H3
InChIKeyWWCRUKCUFJTCAW-UHFFFAOYSA-N
MW678.77 g/mol
LogP11.78
Rot. Bonds4

About [17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol

[17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol (PubChem CID 155760882) has the molecular formula C44H26N2O4S and a molecular weight of 678.77 g/mol. Its IUPAC name is [17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol.

Molecular Properties

Compound Name[17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol
PubChem CID155760882
Molecular FormulaC44H26N2O4S
Molecular Weight678.77 g/mol
Exact Mass678.16
IUPAC Name[17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol
SMILESCOc1ccc2c3ccc(CO)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1
InChIInChI=1S/C44H26N2O4S/c1-48-24-17-19-26-25-18-16-23(22-47)20-33(25)37-38(34(26)21-24)46-40-39(45-37)43(31-12-6-10-29-27-8-2-4-14-35(27)49-41(29)31)51-44(40)32-13-7-11-30-28-9-3-5-15-36(28)50-42(30)32/h2-21,47H,22H2,1H3
InChIKeyWWCRUKCUFJTCAW-UHFFFAOYSA-N
XLogP11.78
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.77
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol?
The IUPAC name of [17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol (CID 155760882) is [17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol.
What is the SMILES notation for [17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol?
The canonical SMILES for [17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol is COc1ccc2c3ccc(CO)cc3c3nc4c(-c5cccc6c5oc5ccccc56)sc(-c5cccc6c5oc5ccccc56)c4nc3c2c1.
What is the InChIKey of [17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol?
The InChIKey is WWCRUKCUFJTCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O4S/c1-48-24-17-19-26-25-18-16-23(22-47)20-33(25)37-38(34(26)21-24)46-40-39(45-37)43(31-12-6-10-29-27-8-2-4-14-35(27)49-41(29)31)51-44(40)32-13-7-11-30-28-9-3-5-15-36(28)50-42(30)32/h2-21,47H,22H2,1H3.
What are the key properties of [17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol?
[17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol has a molecular weight of 678.77 g/mol, XLogP of 11.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [17,19-di(dibenzofuran-4-yl)-11-methoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]methanol is sourced from PubChem (CID 155760882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).