9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene

C57H51N3OS2 — CID 165168178

IUPAC9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene
SMILESCC(C)(C)c1ccc2c(-c3cc4ccccc4c4c3sc3nc(-c5ccccc5)sc34)nc(Oc3cc(-c4c(C(C)(C)C)cccc4C(C)(C)C)cc(-c4ccccc4)n3)cc2c1
InChIInChI=1S/C57H51N3OS2/c1-55(2,3)39-27-28-41-37(29-39)32-47(59-50(41)42-30-36-23-16-17-24-40(36)49-51(42)62-54-52(49)63-53(60-54)35-21-14-11-15-22-35)61-46-33-38(31-45(58-46)34-19-12-10-13-20-34)48-43(56(4,5)6)25-18-26-44(48)57(7,8)9/h10-33H,1-9H3
InChIKeyVLBRKPLZUDNAHX-UHFFFAOYSA-N
MW858.19 g/mol
LogP16.96
Rot. Bonds6

About 9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene

9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene (PubChem CID 165168178) has the molecular formula C57H51N3OS2 and a molecular weight of 858.19 g/mol. Its IUPAC name is 9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene.

Molecular Properties

Compound Name9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene
PubChem CID165168178
Molecular FormulaC57H51N3OS2
Molecular Weight858.19 g/mol
Exact Mass857.35
IUPAC Name9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene
SMILESCC(C)(C)c1ccc2c(-c3cc4ccccc4c4c3sc3nc(-c5ccccc5)sc34)nc(Oc3cc(-c4c(C(C)(C)C)cccc4C(C)(C)C)cc(-c4ccccc4)n3)cc2c1
InChIInChI=1S/C57H51N3OS2/c1-55(2,3)39-27-28-41-37(29-39)32-47(59-50(41)42-30-36-23-16-17-24-40(36)49-51(42)62-54-52(49)63-53(60-54)35-21-14-11-15-22-35)61-46-33-38(31-45(58-46)34-19-12-10-13-20-34)48-43(56(4,5)6)25-18-26-44(48)57(7,8)9/h10-33H,1-9H3
InChIKeyVLBRKPLZUDNAHX-UHFFFAOYSA-N
XLogP16.96
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.19
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene with MolForge

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Related Compounds

[2-(4-tert-butylnaphthalen-2-yl)-6-[[6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-4-pyridinyl]-trimethylgermane
CID 177122712
5-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-2,3-dimethyl-7-naphthalen-2-ylthieno[2,3-c]pyridine
CID 176865290
2-(4-tert-butylphenyl)-10-[2-(4-tert-butylphenyl)-4-phenylbenzo[g]quinolin-10-yl]-4-phenylbenzo[g]quinoline
CID 177454464
3-[4-[2-tert-butyl-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-2,6-diphenylpyridine
CID 118901587
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
4,7-ditert-butyl-2-phenyl-9-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline
CID 168853200
5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,10-phenanthroline
CID 175588713
2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-4-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;1-tert-butyl-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 167578783
2-[4-[2-(4-naphthalen-1-ylphenyl)propan-2-yl]phenyl]-4,6-diphenylpyridine
CID 121315369
2,8-ditert-butyl-5,11-dinaphthalen-2-ylbenzo[a]pyrene
CID 153341592
14-[(4-tert-butyl-6-phenyl-2-pyridinyl)oxy]-9-methyl-2,15-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
CID 177119945
[2-(4-tert-butylnaphthalen-2-yl)-6-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-4-pyridinyl]-trimethylsilane
CID 177122707

Frequently Asked Questions

What is the IUPAC name of 9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene?
The IUPAC name of 9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene (CID 165168178) is 9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene.
What is the SMILES notation for 9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene?
The canonical SMILES for 9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene is CC(C)(C)c1ccc2c(-c3cc4ccccc4c4c3sc3nc(-c5ccccc5)sc34)nc(Oc3cc(-c4c(C(C)(C)C)cccc4C(C)(C)C)cc(-c4ccccc4)n3)cc2c1.
What is the InChIKey of 9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene?
The InChIKey is VLBRKPLZUDNAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51N3OS2/c1-55(2,3)39-27-28-41-37(29-39)32-47(59-50(41)42-30-36-23-16-17-24-40(36)49-51(42)62-54-52(49)63-53(60-54)35-21-14-11-15-22-35)61-46-33-38(31-45(58-46)34-19-12-10-13-20-34)48-43(56(4,5)6)25-18-26-44(48)57(7,8)9/h10-33H,1-9H3.
What are the key properties of 9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene?
9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene has a molecular weight of 858.19 g/mol, XLogP of 16.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-tert-butyl-3-[[4-(2,6-ditert-butylphenyl)-6-phenyl-2-pyridinyl]oxy]isoquinolin-1-yl]-14-phenyl-11,15-dithia-13-azatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12(16),13-heptaene is sourced from PubChem (CID 165168178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).