11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene

C58H38N4S — CID 163675933

IUPAC11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
SMILESC1=CC(c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c(cc43)sc3c5ccc4c5ccccc5n(-c5cnc(-c6ccccc6)nc5-c5ccccc5)c43)c2)=CCC1
InChIInChI=1S/C58H38N4S/c1-5-17-37(18-6-1)41-31-42(38-19-7-2-8-20-38)33-43(32-41)61-50-27-15-14-26-45(50)48-34-49-47-30-29-46-44-25-13-16-28-51(44)62(56(46)57(47)63-54(49)35-52(48)61)53-36-59-58(40-23-11-4-12-24-40)60-55(53)39-21-9-3-10-22-39/h1,3-7,9-36H,2,8H2
InChIKeyJGRYDQVXMUYMNS-UHFFFAOYSA-N
MW823.04 g/mol
LogP15.77
Rot. Bonds6

About 11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene

11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene (PubChem CID 163675933) has the molecular formula C58H38N4S and a molecular weight of 823.04 g/mol. Its IUPAC name is 11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene.

Molecular Properties

Compound Name11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
PubChem CID163675933
Molecular FormulaC58H38N4S
Molecular Weight823.04 g/mol
Exact Mass822.28
IUPAC Name11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
SMILESC1=CC(c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c(cc43)sc3c5ccc4c5ccccc5n(-c5cnc(-c6ccccc6)nc5-c5ccccc5)c43)c2)=CCC1
InChIInChI=1S/C58H38N4S/c1-5-17-37(18-6-1)41-31-42(38-19-7-2-8-20-38)33-43(32-41)61-50-27-15-14-26-45(50)48-34-49-47-30-29-46-44-25-13-16-28-51(44)62(56(46)57(47)63-54(49)35-52(48)61)53-36-59-58(40-23-11-4-12-24-40)60-55(53)39-21-9-3-10-22-39/h1,3-7,9-36H,2,8H2
InChIKeyJGRYDQVXMUYMNS-UHFFFAOYSA-N
XLogP15.77
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.04
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
The IUPAC name of 11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene (CID 163675933) is 11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene.
What is the SMILES notation for 11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
The canonical SMILES for 11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene is C1=CC(c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c(cc43)sc3c5ccc4c5ccccc5n(-c5cnc(-c6ccccc6)nc5-c5ccccc5)c43)c2)=CCC1.
What is the InChIKey of 11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
The InChIKey is JGRYDQVXMUYMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4S/c1-5-17-37(18-6-1)41-31-42(38-19-7-2-8-20-38)33-43(32-41)61-50-27-15-14-26-45(50)48-34-49-47-30-29-46-44-25-13-16-28-51(44)62(56(46)57(47)63-54(49)35-52(48)61)53-36-59-58(40-23-11-4-12-24-40)60-55(53)39-21-9-3-10-22-39/h1,3-7,9-36H,2,8H2.
What are the key properties of 11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene has a molecular weight of 823.04 g/mol, XLogP of 15.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-18-(2,4-diphenylpyrimidin-5-yl)-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 163675933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).