18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

C48H32N4S — CID 164837259

IUPAC18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
SMILESCC1(C)c2ccccc2Sc2c1c1ccccc1c1c3ccccc3n(-c3cc4ccc5ccc(-c6cccc(-c7ccccn7)c6)nc5c4cn3)c21
InChIInChI=1S/C48H32N4S/c1-48(2)37-17-6-8-20-41(37)53-47-44(48)34-15-4-3-14-33(34)43-35-16-5-7-19-40(35)52(46(43)47)42-27-30-22-21-29-23-24-39(51-45(29)36(30)28-50-42)32-13-11-12-31(26-32)38-18-9-10-25-49-38/h3-28H,1-2H3
InChIKeyXHNOBAGXTZARSK-UHFFFAOYSA-N
MW696.88 g/mol
LogP12.55
Rot. Bonds3

About 18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (PubChem CID 164837259) has the molecular formula C48H32N4S and a molecular weight of 696.88 g/mol. Its IUPAC name is 18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.

Molecular Properties

Compound Name18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
PubChem CID164837259
Molecular FormulaC48H32N4S
Molecular Weight696.88 g/mol
Exact Mass696.23
IUPAC Name18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
SMILESCC1(C)c2ccccc2Sc2c1c1ccccc1c1c3ccccc3n(-c3cc4ccc5ccc(-c6cccc(-c7ccccn7)c6)nc5c4cn3)c21
InChIInChI=1S/C48H32N4S/c1-48(2)37-17-6-8-20-41(37)53-47-44(48)34-15-4-3-14-33(34)43-35-16-5-7-19-40(35)52(46(43)47)42-27-30-22-21-29-23-24-39(51-45(29)36(30)28-50-42)32-13-11-12-31(26-32)38-18-9-10-25-49-38/h3-28H,1-2H3
InChIKeyXHNOBAGXTZARSK-UHFFFAOYSA-N
XLogP12.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene with MolForge

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Related Compounds

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837110
[3-(14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140951942
2-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908650
2-(9,9-dimethylthioxanthen-3-yl)-1,10-phenanthroline
CID 163535087
14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 90324728
9-phenyl-4-(3-pyridin-2-yl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698412
(21,21-dimethyl-10-pyridin-2-yl-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)-diphenyl-(3-pyridin-2-ylphenyl)silane
CID 140954556
5,5,21,21-tetramethyl-3,19-dipyridin-2-yl-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 126682600
2-(4-pyridin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134167600
4-[3-(9,9-dimethylthioxanthen-4-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile
CID 163503213
22-(2,4-dipyridin-2-ylphenyl)-8,8-dimethyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-isoquinolin-3-yl-10-phenyl-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;10-(3-phenylisoquinolin-1-yl)-22-pyridin-2-yl-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
CID 161058330
20,20-dimethyl-3-(3-pyridin-2-ylphenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 71037148

Frequently Asked Questions

What is the IUPAC name of 18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The IUPAC name of 18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (CID 164837259) is 18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.
What is the SMILES notation for 18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The canonical SMILES for 18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is CC1(C)c2ccccc2Sc2c1c1ccccc1c1c3ccccc3n(-c3cc4ccc5ccc(-c6cccc(-c7ccccn7)c6)nc5c4cn3)c21.
What is the InChIKey of 18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The InChIKey is XHNOBAGXTZARSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4S/c1-48(2)37-17-6-8-20-41(37)53-47-44(48)34-15-4-3-14-33(34)43-35-16-5-7-19-40(35)52(46(43)47)42-27-30-22-21-29-23-24-39(51-45(29)36(30)28-50-42)32-13-11-12-31(26-32)38-18-9-10-25-49-38/h3-28H,1-2H3.
What are the key properties of 18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene has a molecular weight of 696.88 g/mol, XLogP of 12.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18,18-dimethyl-3-[2-(3-pyridin-2-ylphenyl)-1,9-phenanthrolin-8-yl]-25-thia-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 164837259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).