11-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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

C45H27N3S — CID 129141983

IUPAC11-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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
SMILESc1ccc(-c2cc(-n3c4cc5c(cc4c4ccc6c7ccccc7sc6c43)c3ccccc3n5-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C45H27N3S/c1-3-13-28(14-4-1)35-26-43(46-38-20-10-7-17-30(35)38)48-41-27-40-36(31-18-8-11-21-39(31)47(40)29-15-5-2-6-16-29)25-37(41)33-23-24-34-32-19-9-12-22-42(32)49-45(34)44(33)48/h1-27H
InChIKeyQCVPUCMMJBWJMS-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.46
Rot. Bonds3

About 11-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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 129141983) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 11-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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 CID129141983
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name11-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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
SMILESc1ccc(-c2cc(-n3c4cc5c(cc4c4ccc6c7ccccc7sc6c43)c3ccccc3n5-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C45H27N3S/c1-3-13-28(14-4-1)35-26-43(46-38-20-10-7-17-30(35)38)48-41-27-40-36(31-18-8-11-21-39(31)47(40)29-15-5-2-6-16-29)25-37(41)33-23-24-34-32-19-9-12-22-42(32)49-45(34)44(33)48/h1-27H
InChIKeyQCVPUCMMJBWJMS-UHFFFAOYSA-N
XLogP12.46
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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 129141983) is 11-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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 c1ccc(-c2cc(-n3c4cc5c(cc4c4ccc6c7ccccc7sc6c43)c3ccccc3n5-c3ccccc3)nc3ccccc23)cc1.
What is the InChIKey of 11-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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 QCVPUCMMJBWJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-3-13-28(14-4-1)35-26-43(46-38-20-10-7-17-30(35)38)48-41-27-40-36(31-18-8-11-21-39(31)47(40)29-15-5-2-6-16-29)25-37(41)33-23-24-34-32-19-9-12-22-42(32)49-45(34)44(33)48/h1-27H.
What are the key properties of 11-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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 641.80 g/mol, XLogP of 12.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-15-(4-phenylquinolin-2-yl)-18-thia-11,15-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 129141983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).