5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole

C57H50N4O — CID 70882556

IUPAC5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
SMILESCCC1(C)Cc2cc(ccc2-c2cc(-n3c4ccccc4c4ncccc43)cc(-n3c4ccccc4c4ncccc43)c2)-c2cc(C(C)(CC)CC)cc(-c3ccccc3)c2O1
InChIInChI=1S/C57H50N4O/c1-6-56(4,7-2)41-33-47(37-18-10-9-11-19-37)55-48(34-41)38-26-27-44(40(30-38)36-57(5,8-3)62-55)39-31-42(60-49-22-14-12-20-45(49)53-51(60)24-16-28-58-53)35-43(32-39)61-50-23-15-13-21-46(50)54-52(61)25-17-29-59-54/h9-35H,6-8,36H2,1-5H3
InChIKeyFJTJEXNOMVBZNO-UHFFFAOYSA-N
MW807.05 g/mol
LogP14.85
Rot. Bonds8

About 5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole

5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole (PubChem CID 70882556) has the molecular formula C57H50N4O and a molecular weight of 807.05 g/mol. Its IUPAC name is 5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
PubChem CID70882556
Molecular FormulaC57H50N4O
Molecular Weight807.05 g/mol
Exact Mass806.40
IUPAC Name5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
SMILESCCC1(C)Cc2cc(ccc2-c2cc(-n3c4ccccc4c4ncccc43)cc(-n3c4ccccc4c4ncccc43)c2)-c2cc(C(C)(CC)CC)cc(-c3ccccc3)c2O1
InChIInChI=1S/C57H50N4O/c1-6-56(4,7-2)41-33-47(37-18-10-9-11-19-37)55-48(34-41)38-26-27-44(40(30-38)36-57(5,8-3)62-55)39-31-42(60-49-22-14-12-20-45(49)53-51(60)24-16-28-58-53)35-43(32-39)61-50-23-15-13-21-46(50)54-52(61)25-17-29-59-54/h9-35H,6-8,36H2,1-5H3
InChIKeyFJTJEXNOMVBZNO-UHFFFAOYSA-N
XLogP14.85
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.05
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole?
The IUPAC name of 5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole (CID 70882556) is 5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole.
What is the SMILES notation for 5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole?
The canonical SMILES for 5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole is CCC1(C)Cc2cc(ccc2-c2cc(-n3c4ccccc4c4ncccc43)cc(-n3c4ccccc4c4ncccc43)c2)-c2cc(C(C)(CC)CC)cc(-c3ccccc3)c2O1.
What is the InChIKey of 5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole?
The InChIKey is FJTJEXNOMVBZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50N4O/c1-6-56(4,7-2)41-33-47(37-18-10-9-11-19-37)55-48(34-41)38-26-27-44(40(30-38)36-57(5,8-3)62-55)39-31-42(60-49-22-14-12-20-45(49)53-51(60)24-16-28-58-53)35-43(32-39)61-50-23-15-13-21-46(50)54-52(61)25-17-29-59-54/h9-35H,6-8,36H2,1-5H3.
What are the key properties of 5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole?
5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole has a molecular weight of 807.05 g/mol, XLogP of 14.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[9-ethyl-9-methyl-4-(3-methylpentan-3-yl)-6-phenyl-8-oxatricyclo[9.3.1.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-12-yl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole is sourced from PubChem (CID 70882556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).