5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

C50H31N3S — CID 140939517

IUPAC5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6sc7c8ccccc8c8nc9ccccc9n8c7c6c5)c4)c3)c2)cc1
InChIInChI=1S/C50H31N3S/c1-3-13-32(14-4-1)39-30-44(33-15-5-2-6-16-33)51-45(31-39)38-20-12-19-36(28-38)34-17-11-18-35(27-34)37-25-26-47-42(29-37)48-49(54-47)40-21-7-8-22-41(40)50-52-43-23-9-10-24-46(43)53(48)50/h1-31H
InChIKeyWBQYSCOFMZNURX-UHFFFAOYSA-N
MW705.89 g/mol
LogP13.74
Rot. Bonds5

About 5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (PubChem CID 140939517) has the molecular formula C50H31N3S and a molecular weight of 705.89 g/mol. Its IUPAC name is 5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
PubChem CID140939517
Molecular FormulaC50H31N3S
Molecular Weight705.89 g/mol
Exact Mass705.22
IUPAC Name5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6sc7c8ccccc8c8nc9ccccc9n8c7c6c5)c4)c3)c2)cc1
InChIInChI=1S/C50H31N3S/c1-3-13-32(14-4-1)39-30-44(33-15-5-2-6-16-33)51-45(31-39)38-20-12-19-36(28-38)34-17-11-18-35(27-34)37-25-26-47-42(29-37)48-49(54-47)40-21-7-8-22-41(40)50-52-43-23-9-10-24-46(43)53(48)50/h1-31H
InChIKeyWBQYSCOFMZNURX-UHFFFAOYSA-N
XLogP13.74
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene with MolForge

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Related Compounds

5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene;5-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene;5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene;5-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene;5-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene;5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
CID 161192506
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
CID 140939681
6-[4-(2,6-diphenyl-4-pyridinyl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 70807705
6-(4,6-diphenyl-2-pyridinyl)benzimidazolo[1,2-c]quinazoline
CID 70807699
6-[10-[3-(4,6-diphenyl-2-pyridinyl)phenyl]benzo[c]carbazol-7-yl]benzimidazolo[1,2-c]quinazoline
CID 134508826
3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296100
5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
CID 129128243
5-dibenzothiophen-4-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 163561204
20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432646
2-phenyl-4-(4-phenylphenyl)-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]pyrimidine
CID 134299696
6-[3-[3,5-bis[3-(benzimidazolo[1,2-c]quinazolin-6-yl)phenyl]phenyl]phenyl]benzimidazolo[1,2-c]quinazoline
CID 58894944
6-[10-(8-phenyldibenzothiophen-4-yl)benzo[c]carbazol-7-yl]benzimidazolo[1,2-c]quinazoline
CID 134508832

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
The IUPAC name of 5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (CID 140939517) is 5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.
What is the SMILES notation for 5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
The canonical SMILES for 5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6sc7c8ccccc8c8nc9ccccc9n8c7c6c5)c4)c3)c2)cc1.
What is the InChIKey of 5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
The InChIKey is WBQYSCOFMZNURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3S/c1-3-13-32(14-4-1)39-30-44(33-15-5-2-6-16-33)51-45(31-39)38-20-12-19-36(28-38)34-17-11-18-35(27-34)37-25-26-47-42(29-37)48-49(54-47)40-21-7-8-22-41(40)50-52-43-23-9-10-24-46(43)53(48)50/h1-31H.
What are the key properties of 5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene has a molecular weight of 705.89 g/mol, XLogP of 13.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-9-thia-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 140939517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).