21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene

C51H35N3OS — CID 145109986

IUPAC21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
SMILESC=Cc1c(/C=C\C)sc2c3c(c4ccccc4c12)Oc1ccccc1N3c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C51H35N3OS/c1-3-15-46-39(4-2)47-40-20-11-12-21-41(40)49-48(50(47)56-46)54(44-22-13-14-23-45(44)55-49)38-30-28-34(29-31-38)33-24-26-36(27-25-33)43-32-42(35-16-7-5-8-17-35)52-51(53-43)37-18-9-6-10-19-37/h3-32H,2H2,1H3/b15-3-
InChIKeyBXPHMPODYYPORI-CQPUUCJISA-N
MW737.93 g/mol
LogP14.76
Rot. Bonds7

About 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene

21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene (PubChem CID 145109986) has the molecular formula C51H35N3OS and a molecular weight of 737.93 g/mol. Its IUPAC name is 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene.

Molecular Properties

Compound Name21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
PubChem CID145109986
Molecular FormulaC51H35N3OS
Molecular Weight737.93 g/mol
Exact Mass737.25
IUPAC Name21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
SMILESC=Cc1c(/C=C\C)sc2c3c(c4ccccc4c12)Oc1ccccc1N3c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C51H35N3OS/c1-3-15-46-39(4-2)47-40-20-11-12-21-41(40)49-48(50(47)56-46)54(44-22-13-14-23-45(44)55-49)38-30-28-34(29-31-38)33-24-26-36(27-25-33)43-32-42(35-16-7-5-8-17-35)52-51(53-43)37-18-9-6-10-19-37/h3-32H,2H2,1H3/b15-3-
InChIKeyBXPHMPODYYPORI-CQPUUCJISA-N
XLogP14.76
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.93
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene?
The IUPAC name of 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene (CID 145109986) is 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene.
What is the SMILES notation for 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene?
The canonical SMILES for 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene is C=Cc1c(/C=C\C)sc2c3c(c4ccccc4c12)Oc1ccccc1N3c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene?
The InChIKey is BXPHMPODYYPORI-CQPUUCJISA-N. The full InChI is InChI=1S/C51H35N3OS/c1-3-15-46-39(4-2)47-40-20-11-12-21-41(40)49-48(50(47)56-46)54(44-22-13-14-23-45(44)55-49)38-30-28-34(29-31-38)33-24-26-36(27-25-33)43-32-42(35-16-7-5-8-17-35)52-51(53-43)37-18-9-6-10-19-37/h3-32H,2H2,1H3/b15-3-.
What are the key properties of 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene?
21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene has a molecular weight of 737.93 g/mol, XLogP of 14.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene is sourced from PubChem (CID 145109986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).