3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole

C56H44N6 — CID 58663531

IUPAC3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole
SMILESc1ccc(-c2cc(-c3cc(-c4cnc5c(c4)c4c(n5-c5ccccc5)CCCC4)cc(-c4cnc5c(c4)c4c(n5-c5ccccc5)CCCC4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H44N6/c1-5-17-37(18-6-1)50-34-51(60-54(59-50)38-19-7-2-8-20-38)41-30-39(42-32-48-46-25-13-15-27-52(46)61(55(48)57-35-42)44-21-9-3-10-22-44)29-40(31-41)43-33-49-47-26-14-16-28-53(47)62(56(49)58-36-43)45-23-11-4-12-24-45/h1-12,17-24,29-36H,13-16,25-28H2
InChIKeyPDEKCOOTWVWACZ-UHFFFAOYSA-N
MW801.01 g/mol
LogP13.25
Rot. Bonds7

About 3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole

3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole (PubChem CID 58663531) has the molecular formula C56H44N6 and a molecular weight of 801.01 g/mol. Its IUPAC name is 3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole.

Molecular Properties

Compound Name3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole
PubChem CID58663531
Molecular FormulaC56H44N6
Molecular Weight801.01 g/mol
Exact Mass800.36
IUPAC Name3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole
SMILESc1ccc(-c2cc(-c3cc(-c4cnc5c(c4)c4c(n5-c5ccccc5)CCCC4)cc(-c4cnc5c(c4)c4c(n5-c5ccccc5)CCCC4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C56H44N6/c1-5-17-37(18-6-1)50-34-51(60-54(59-50)38-19-7-2-8-20-38)41-30-39(42-32-48-46-25-13-15-27-52(46)61(55(48)57-35-42)44-21-9-3-10-22-44)29-40(31-41)43-33-49-47-26-14-16-28-53(47)62(56(49)58-36-43)45-23-11-4-12-24-45/h1-12,17-24,29-36H,13-16,25-28H2
InChIKeyPDEKCOOTWVWACZ-UHFFFAOYSA-N
XLogP13.25
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.01
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole?
The IUPAC name of 3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole (CID 58663531) is 3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole.
What is the SMILES notation for 3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole?
The canonical SMILES for 3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole is c1ccc(-c2cc(-c3cc(-c4cnc5c(c4)c4c(n5-c5ccccc5)CCCC4)cc(-c4cnc5c(c4)c4c(n5-c5ccccc5)CCCC4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole?
The InChIKey is PDEKCOOTWVWACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N6/c1-5-17-37(18-6-1)50-34-51(60-54(59-50)38-19-7-2-8-20-38)41-30-39(42-32-48-46-25-13-15-27-52(46)61(55(48)57-35-42)44-21-9-3-10-22-44)29-40(31-41)43-33-49-47-26-14-16-28-53(47)62(56(49)58-36-43)45-23-11-4-12-24-45/h1-12,17-24,29-36H,13-16,25-28H2.
What are the key properties of 3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole?
3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole has a molecular weight of 801.01 g/mol, XLogP of 13.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-3-yl)phenyl]-9-phenyl-5,6,7,8-tetrahydropyrido[2,3-b]indole is sourced from PubChem (CID 58663531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).