13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene

C50H31N3S — CID 145170146

IUPAC13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene
SMILESc1ccc(-c2c3ccccc3n3c4sc5ccccc5c4c4ccc(-c5cccc(-c6cc(-c7ccccn7)cc(-c7ccccn7)c6)c5)cc4c23)cc1
InChIInChI=1S/C50H31N3S/c1-2-13-32(14-3-1)47-40-17-4-6-21-45(40)53-49(47)42-31-35(23-24-39(42)48-41-18-5-7-22-46(41)54-50(48)53)33-15-12-16-34(27-33)36-28-37(43-19-8-10-25-51-43)30-38(29-36)44-20-9-11-26-52-44/h1-31H
InChIKeyQZMKNKCRJCTPOM-UHFFFAOYSA-N
MW705.89 g/mol
LogP13.74
Rot. Bonds5

About 13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene

13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene (PubChem CID 145170146) has the molecular formula C50H31N3S and a molecular weight of 705.89 g/mol. Its IUPAC name is 13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene.

Molecular Properties

Compound Name13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene
PubChem CID145170146
Molecular FormulaC50H31N3S
Molecular Weight705.89 g/mol
Exact Mass705.22
IUPAC Name13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene
SMILESc1ccc(-c2c3ccccc3n3c4sc5ccccc5c4c4ccc(-c5cccc(-c6cc(-c7ccccn7)cc(-c7ccccn7)c6)c5)cc4c23)cc1
InChIInChI=1S/C50H31N3S/c1-2-13-32(14-3-1)47-40-17-4-6-21-45(40)53-49(47)42-31-35(23-24-39(42)48-41-18-5-7-22-46(41)54-50(48)53)33-15-12-16-34(27-33)36-28-37(43-19-8-10-25-51-43)30-38(29-36)44-20-9-11-26-52-44/h1-31H
InChIKeyQZMKNKCRJCTPOM-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 13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene with MolForge

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Related Compounds

14-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene
CID 145170168
9-phenyl-14-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene
CID 145170209
10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene
CID 167072125
4-pyridin-2-yl-23-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 164803100
2-[3-pyridin-2-yl-5-(3-triphenylen-2-ylphenyl)phenyl]pyridine
CID 153435461
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130263179
2-[3-[3-(3,5-diphenylphenyl)-10-(3-phenylphenyl)anthracen-9-yl]phenyl]pyridine
CID 171724335
3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 157078508
9-phenyl-3-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]carbazole
CID 153423283
10-carbazol-9-yl-3-[4-(3-triphenylen-2-ylphenyl)dibenzothiophen-1-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 163476582
24-tert-butyl-19-pyridin-2-yl-4-thia-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene
CID 164803412
11-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole;11-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole;11-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]indolo[2,1-b][1,3]benzothiazole
CID 165071486

Frequently Asked Questions

What is the IUPAC name of 13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene?
The IUPAC name of 13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene (CID 145170146) is 13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene.
What is the SMILES notation for 13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene?
The canonical SMILES for 13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene is c1ccc(-c2c3ccccc3n3c4sc5ccccc5c4c4ccc(-c5cccc(-c6cc(-c7ccccn7)cc(-c7ccccn7)c6)c5)cc4c23)cc1.
What is the InChIKey of 13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene?
The InChIKey is QZMKNKCRJCTPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3S/c1-2-13-32(14-3-1)47-40-17-4-6-21-45(40)53-49(47)42-31-35(23-24-39(42)48-41-18-5-7-22-46(41)54-50(48)53)33-15-12-16-34(27-33)36-28-37(43-19-8-10-25-51-43)30-38(29-36)44-20-9-11-26-52-44/h1-31H.
What are the key properties of 13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene?
13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-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 13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene is sourced from PubChem (CID 145170146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).