22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene

C54H50N4 — CID 131995563

IUPAC22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene
SMILESC1=CC(N2C3=C(C4=C(C=CCC4)N(C4=CCC(c5ccc(C6=CC(c7ccccc7)=NC(c7ccccc7)N6)cc5)C=C4)C4=CCCC=C43)C3C=CCCC32)=CCC1
InChIInChI=1S/C54H50N4/c1-4-16-39(17-5-1)47-36-48(56-54(55-47)41-18-6-2-7-19-41)40-30-28-37(29-31-40)38-32-34-43(35-33-38)57-49-25-13-10-22-44(49)52-45-23-11-14-26-50(45)58(42-20-8-3-9-21-42)53(52)46-24-12-15-27-51(46)57/h1-2,4-8,11,13,16-21,23-25,27-32,34-36,38,45,50,54,56H,3,9-10,12,14-15,22,26,33H2
InChIKeyBDAFVWITCQYWTE-UHFFFAOYSA-N
MW755.02 g/mol
LogP12.41
Rot. Bonds6

About 22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene

22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene (PubChem CID 131995563) has the molecular formula C54H50N4 and a molecular weight of 755.02 g/mol. Its IUPAC name is 22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene.

Molecular Properties

Compound Name22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene
PubChem CID131995563
Molecular FormulaC54H50N4
Molecular Weight755.02 g/mol
Exact Mass754.40
IUPAC Name22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene
SMILESC1=CC(N2C3=C(C4=C(C=CCC4)N(C4=CCC(c5ccc(C6=CC(c7ccccc7)=NC(c7ccccc7)N6)cc5)C=C4)C4=CCCC=C43)C3C=CCCC32)=CCC1
InChIInChI=1S/C54H50N4/c1-4-16-39(17-5-1)47-36-48(56-54(55-47)41-18-6-2-7-19-41)40-30-28-37(29-31-40)38-32-34-43(35-33-38)57-49-25-13-10-22-44(49)52-45-23-11-14-26-50(45)58(42-20-8-3-9-21-42)53(52)46-24-12-15-27-51(46)57/h1-2,4-8,11,13,16-21,23-25,27-32,34-36,38,45,50,54,56H,3,9-10,12,14-15,22,26,33H2
InChIKeyBDAFVWITCQYWTE-UHFFFAOYSA-N
XLogP12.41
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.02
LogP ≤ 512.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene?
The IUPAC name of 22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene (CID 131995563) is 22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene.
What is the SMILES notation for 22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene?
The canonical SMILES for 22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene is C1=CC(N2C3=C(C4=C(C=CCC4)N(C4=CCC(c5ccc(C6=CC(c7ccccc7)=NC(c7ccccc7)N6)cc5)C=C4)C4=CCCC=C43)C3C=CCCC32)=CCC1.
What is the InChIKey of 22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene?
The InChIKey is BDAFVWITCQYWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N4/c1-4-16-39(17-5-1)47-36-48(56-54(55-47)41-18-6-2-7-19-41)40-30-28-37(29-31-40)38-32-34-43(35-33-38)57-49-25-13-10-22-44(49)52-45-23-11-14-26-50(45)58(42-20-8-3-9-21-42)53(52)46-24-12-15-27-51(46)57/h1-2,4-8,11,13,16-21,23-25,27-32,34-36,38,45,50,54,56H,3,9-10,12,14-15,22,26,33H2.
What are the key properties of 22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene?
22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene has a molecular weight of 755.02 g/mol, XLogP of 12.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-cyclohexa-1,5-dien-1-yl-8-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]cyclohexa-1,5-dien-1-yl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9(14),10,17-hexaene is sourced from PubChem (CID 131995563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).