15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene

C52H31N3OS — CID 140939324

IUPAC15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene
SMILESc1ccc(C2(c3ccccc3)c3ccc4c(oc5ncccc54)c3-c3c2cc(-c2ccc(-c4ccnc(-c5cccnc5)c4)cc2)c2c3sc3ccccc32)cc1
InChIInChI=1S/C52H31N3OS/c1-3-12-36(13-4-1)52(37-14-5-2-6-15-37)42-24-23-38-39-17-10-27-55-51(39)56-49(38)47(42)48-43(52)30-41(46-40-16-7-8-18-45(40)57-50(46)48)33-21-19-32(20-22-33)34-25-28-54-44(29-34)35-11-9-26-53-31-35/h1-31H
InChIKeyCQUVBBPVMWFGCF-UHFFFAOYSA-N
MW745.91 g/mol
LogP13.50
Rot. Bonds5

About 15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene

15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene (PubChem CID 140939324) has the molecular formula C52H31N3OS and a molecular weight of 745.91 g/mol. Its IUPAC name is 15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene.

Molecular Properties

Compound Name15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene
PubChem CID140939324
Molecular FormulaC52H31N3OS
Molecular Weight745.91 g/mol
Exact Mass745.22
IUPAC Name15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene
SMILESc1ccc(C2(c3ccccc3)c3ccc4c(oc5ncccc54)c3-c3c2cc(-c2ccc(-c4ccnc(-c5cccnc5)c4)cc2)c2c3sc3ccccc32)cc1
InChIInChI=1S/C52H31N3OS/c1-3-12-36(13-4-1)52(37-14-5-2-6-15-37)42-24-23-38-39-17-10-27-55-51(39)56-49(38)47(42)48-43(52)30-41(46-40-16-7-8-18-45(40)57-50(46)48)33-21-19-32(20-22-33)34-25-28-54-44(29-34)35-11-9-26-53-31-35/h1-31H
InChIKeyCQUVBBPVMWFGCF-UHFFFAOYSA-N
XLogP13.50
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.91
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene with MolForge

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Related Compounds

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CID 170452551
8-[2-(4-Fluorophenyl)thieno[3,2-c]pyridin-6-yl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 155626203
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1-(1-Methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500352
1-(3,5-Dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-fluoro-[1]benzothiolo[2,3-c]pyridine
CID 168736790
1-(3,5-Dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
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1-(3,5-Dimethylphenyl)-7-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
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4-Dibenzofuran-4-yl-2-dibenzothiophen-4-ylpyridine
CID 58050216

Frequently Asked Questions

What is the IUPAC name of 15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene?
The IUPAC name of 15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene (CID 140939324) is 15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene.
What is the SMILES notation for 15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene?
The canonical SMILES for 15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene is c1ccc(C2(c3ccccc3)c3ccc4c(oc5ncccc54)c3-c3c2cc(-c2ccc(-c4ccnc(-c5cccnc5)c4)cc2)c2c3sc3ccccc32)cc1.
What is the InChIKey of 15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene?
The InChIKey is CQUVBBPVMWFGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3OS/c1-3-12-36(13-4-1)52(37-14-5-2-6-15-37)42-24-23-38-39-17-10-27-55-51(39)56-49(38)47(42)48-43(52)30-41(46-40-16-7-8-18-45(40)57-50(46)48)33-21-19-32(20-22-33)34-25-28-54-44(29-34)35-11-9-26-53-31-35/h1-31H.
What are the key properties of 15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene?
15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene has a molecular weight of 745.91 g/mol, XLogP of 13.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-diphenyl-18-[4-(2-pyridin-3-yl-4-pyridinyl)phenyl]-4-oxa-26-thia-6-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17,19(27),20,22,24-dodecaene is sourced from PubChem (CID 140939324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).