4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine

C53H32N2OS — CID 140939367

IUPAC4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine
SMILESc1ccc(C2(c3ccccc3)c3ccc4c(oc5ccccc54)c3-c3c2cc(-c2ccc(-c4ccnc(-c5cccnc5)c4)cc2)c2c3sc3ccccc32)cc1
InChIInChI=1S/C53H32N2OS/c1-3-13-37(14-4-1)53(38-15-5-2-6-16-38)43-26-25-40-39-17-7-9-19-46(39)56-51(40)49(43)50-44(53)31-42(48-41-18-8-10-20-47(41)57-52(48)50)34-23-21-33(22-24-34)35-27-29-55-45(30-35)36-12-11-28-54-32-36/h1-32H
InChIKeyVCWIGZVLRBPBTC-UHFFFAOYSA-N
MW744.92 g/mol
LogP14.11
Rot. Bonds5

About 4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine

4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine (PubChem CID 140939367) has the molecular formula C53H32N2OS and a molecular weight of 744.92 g/mol. Its IUPAC name is 4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine.

Molecular Properties

Compound Name4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine
PubChem CID140939367
Molecular FormulaC53H32N2OS
Molecular Weight744.92 g/mol
Exact Mass744.22
IUPAC Name4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine
SMILESc1ccc(C2(c3ccccc3)c3ccc4c(oc5ccccc54)c3-c3c2cc(-c2ccc(-c4ccnc(-c5cccnc5)c4)cc2)c2c3sc3ccccc32)cc1
InChIInChI=1S/C53H32N2OS/c1-3-13-37(14-4-1)53(38-15-5-2-6-16-38)43-26-25-40-39-17-7-9-19-46(39)56-51(40)49(43)50-44(53)31-42(48-41-18-8-10-20-47(41)57-52(48)50)34-23-21-33(22-24-34)35-27-29-55-45(30-35)36-12-11-28-54-32-36/h1-32H
InChIKeyVCWIGZVLRBPBTC-UHFFFAOYSA-N
XLogP14.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine with MolForge

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Related Compounds

2-(3-Fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine
CID 138519292
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519456
2-[3-[3-[15-(3-Fluorophenyl)-15-phenyl-26-oxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-18-yl]phenyl]phenyl]pyrazine
CID 140939333
2-[4-[12,12-Bis(3-fluorophenyl)-9-phenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-15-yl]phenyl]pyridine
CID 145743456
2-(2-Fluoro-5'-pyridin-2-ylspiro[fluorene-9,7'-fluoreno[5,6-b][1]benzofuran]-9'-yl)pyridine
CID 145743562
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 149135658
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 155096713
Benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene
CID 157289789
2-bromo-5-methylthiophene;methane;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
CID 157884756
1,4-Difluoro-2,5-dimethylbenzene;4,7-dimethyl-1-benzothiophene;1,4-dimethyldibenzofuran;5,8-dimethylisoquinoline;1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,4-dimethyl-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;2,6,9,9-tetramethylfluorene;2,7,9,9-tetramethylfluorene;1,3-xylene;1,4-xylene
CID 160324263
2-Tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;5-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylfuran;3-tert-butylfuran;4-tert-butyl-1-methoxy-2-methylbenzene;3-tert-butylpyridine;4-tert-butylpyridine;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;2-tert-butylthiophene;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 160821444
2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
CID 162053041

Frequently Asked Questions

What is the IUPAC name of 4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine?
The IUPAC name of 4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine (CID 140939367) is 4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine.
What is the SMILES notation for 4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine?
The canonical SMILES for 4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine is c1ccc(C2(c3ccccc3)c3ccc4c(oc5ccccc54)c3-c3c2cc(-c2ccc(-c4ccnc(-c5cccnc5)c4)cc2)c2c3sc3ccccc32)cc1.
What is the InChIKey of 4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine?
The InChIKey is VCWIGZVLRBPBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2OS/c1-3-13-37(14-4-1)53(38-15-5-2-6-16-38)43-26-25-40-39-17-7-9-19-46(39)56-51(40)49(43)50-44(53)31-42(48-41-18-8-10-20-47(41)57-52(48)50)34-23-21-33(22-24-34)35-27-29-55-45(30-35)36-12-11-28-54-32-36/h1-32H.
What are the key properties of 4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine?
4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine has a molecular weight of 744.92 g/mol, XLogP of 14.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(15,15-diphenyl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaen-18-yl)phenyl]-2-pyridin-3-ylpyridine is sourced from PubChem (CID 140939367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).