[2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol

C56H34N2O4S — CID 155760855

IUPAC[2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol
SMILESCOc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3CO)ccc1c1nc3c(-c4ccc5c(c4)oc4ccccc45)sc(-c4ccc5c(c4)oc4ccccc45)c3nc21
InChIInChI=1S/C56H34N2O4S/c1-60-46-15-7-4-12-37(46)32-19-25-43-45(27-32)44-26-31(36-11-3-2-10-35(36)30-59)18-24-42(44)51-52(43)58-54-53(57-51)55(33-20-22-40-38-13-5-8-16-47(38)61-49(40)28-33)63-56(54)34-21-23-41-39-14-6-9-17-48(39)62-50(41)29-34/h2-29,59H,30H2,1H3
InChIKeyNJUSLODPSUEPNG-UHFFFAOYSA-N
MW830.97 g/mol
LogP15.12
Rot. Bonds6

About [2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol

[2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol (PubChem CID 155760855) has the molecular formula C56H34N2O4S and a molecular weight of 830.97 g/mol. Its IUPAC name is [2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol
PubChem CID155760855
Molecular FormulaC56H34N2O4S
Molecular Weight830.97 g/mol
Exact Mass830.22
IUPAC Name[2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol
SMILESCOc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3CO)ccc1c1nc3c(-c4ccc5c(c4)oc4ccccc45)sc(-c4ccc5c(c4)oc4ccccc45)c3nc21
InChIInChI=1S/C56H34N2O4S/c1-60-46-15-7-4-12-37(46)32-19-25-43-45(27-32)44-26-31(36-11-3-2-10-35(36)30-59)18-24-42(44)51-52(43)58-54-53(57-51)55(33-20-22-40-38-13-5-8-16-47(38)61-49(40)28-33)63-56(54)34-21-23-41-39-14-6-9-17-48(39)62-50(41)29-34/h2-29,59H,30H2,1H3
InChIKeyNJUSLODPSUEPNG-UHFFFAOYSA-N
XLogP15.12
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.97
LogP ≤ 515.12
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 [2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol?
The IUPAC name of [2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol (CID 155760855) is [2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol.
What is the SMILES notation for [2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol?
The canonical SMILES for [2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol is COc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3CO)ccc1c1nc3c(-c4ccc5c(c4)oc4ccccc45)sc(-c4ccc5c(c4)oc4ccccc45)c3nc21.
What is the InChIKey of [2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol?
The InChIKey is NJUSLODPSUEPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2O4S/c1-60-46-15-7-4-12-37(46)32-19-25-43-45(27-32)44-26-31(36-11-3-2-10-35(36)30-59)18-24-42(44)51-52(43)58-54-53(57-51)55(33-20-22-40-38-13-5-8-16-47(38)61-49(40)28-33)63-56(54)34-21-23-41-39-14-6-9-17-48(39)62-50(41)29-34/h2-29,59H,30H2,1H3.
What are the key properties of [2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol?
[2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol has a molecular weight of 830.97 g/mol, XLogP of 15.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[17,19-di(dibenzofuran-3-yl)-10-(2-methoxyphenyl)-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-5-yl]phenyl]methanol is sourced from PubChem (CID 155760855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).