2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole

C40H34F2N6 — CID 67988529

IUPAC2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole
SMILESCC(C)(C)c1ncc2c3ccccc3n(-c3cc(F)cc(-c4cc(F)cc(-n5c6ccccc6c6cnc(C(C)(C)C)nc65)c4)c3)c2n1
InChIInChI=1S/C40H34F2N6/c1-39(2,3)37-43-21-31-29-11-7-9-13-33(29)47(35(31)45-37)27-17-23(15-25(41)19-27)24-16-26(42)20-28(18-24)48-34-14-10-8-12-30(34)32-22-44-38(40(4,5)6)46-36(32)48/h7-22H,1-6H3
InChIKeyDDBGFMCTANONTK-UHFFFAOYSA-N
MW636.75 g/mol
LogP10.00
Rot. Bonds3

About 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole

2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole (PubChem CID 67988529) has the molecular formula C40H34F2N6 and a molecular weight of 636.75 g/mol. Its IUPAC name is 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole.

Molecular Properties

Compound Name2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole
PubChem CID67988529
Molecular FormulaC40H34F2N6
Molecular Weight636.75 g/mol
Exact Mass636.28
IUPAC Name2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole
SMILESCC(C)(C)c1ncc2c3ccccc3n(-c3cc(F)cc(-c4cc(F)cc(-n5c6ccccc6c6cnc(C(C)(C)C)nc65)c4)c3)c2n1
InChIInChI=1S/C40H34F2N6/c1-39(2,3)37-43-21-31-29-11-7-9-13-33(29)47(35(31)45-37)27-17-23(15-25(41)19-27)24-16-26(42)20-28(18-24)48-34-14-10-8-12-30(34)32-22-44-38(40(4,5)6)46-36(32)48/h7-22H,1-6H3
InChIKeyDDBGFMCTANONTK-UHFFFAOYSA-N
XLogP10.00
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole?
The IUPAC name of 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole (CID 67988529) is 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole.
What is the SMILES notation for 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole?
The canonical SMILES for 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole is CC(C)(C)c1ncc2c3ccccc3n(-c3cc(F)cc(-c4cc(F)cc(-n5c6ccccc6c6cnc(C(C)(C)C)nc65)c4)c3)c2n1.
What is the InChIKey of 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole?
The InChIKey is DDBGFMCTANONTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F2N6/c1-39(2,3)37-43-21-31-29-11-7-9-13-33(29)47(35(31)45-37)27-17-23(15-25(41)19-27)24-16-26(42)20-28(18-24)48-34-14-10-8-12-30(34)32-22-44-38(40(4,5)6)46-36(32)48/h7-22H,1-6H3.
What are the key properties of 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole?
2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole has a molecular weight of 636.75 g/mol, XLogP of 10.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-[3-[3-(2-tert-butylpyrimido[4,5-b]indol-9-yl)-5-fluorophenyl]-5-fluorophenyl]pyrimido[4,5-b]indole is sourced from PubChem (CID 67988529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).