4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine

C68H78N2 — CID 58261712

IUPAC4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCC)(CCCC)c4ccccc4-5)nc(-c4ccc5c(c4)C(CCCC)(CCCC)c4cc(C)ccc4-5)n3)cc21
InChIInChI=1S/C68H78N2/c1-8-14-36-66(37-15-9-2)57-26-22-20-24-51(57)54-33-29-48(43-60(54)66)63-46-64(49-30-34-55-52-25-21-23-27-58(52)67(38-16-10-3,39-17-11-4)61(55)44-49)70-65(69-63)50-31-35-56-53-32-28-47(7)42-59(53)68(40-18-12-5,41-19-13-6)62(56)45-50/h20-35,42-46H,8-19,36-41H2,1-7H3
InChIKeyXCWNCYLAKCAAFE-UHFFFAOYSA-N
MW923.39 g/mol
LogP19.73
Rot. Bonds21

About 4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine

4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine (PubChem CID 58261712) has the molecular formula C68H78N2 and a molecular weight of 923.39 g/mol. Its IUPAC name is 4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine.

Molecular Properties

Compound Name4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine
PubChem CID58261712
Molecular FormulaC68H78N2
Molecular Weight923.39 g/mol
Exact Mass922.62
IUPAC Name4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine
SMILESCCCCC1(CCCC)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCC)(CCCC)c4ccccc4-5)nc(-c4ccc5c(c4)C(CCCC)(CCCC)c4cc(C)ccc4-5)n3)cc21
InChIInChI=1S/C68H78N2/c1-8-14-36-66(37-15-9-2)57-26-22-20-24-51(57)54-33-29-48(43-60(54)66)63-46-64(49-30-34-55-52-25-21-23-27-58(52)67(38-16-10-3,39-17-11-4)61(55)44-49)70-65(69-63)50-31-35-56-53-32-28-47(7)42-59(53)68(40-18-12-5,41-19-13-6)62(56)45-50/h20-35,42-46H,8-19,36-41H2,1-7H3
InChIKeyXCWNCYLAKCAAFE-UHFFFAOYSA-N
XLogP19.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.39
LogP ≤ 519.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine?
The IUPAC name of 4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine (CID 58261712) is 4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine.
What is the SMILES notation for 4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine?
The canonical SMILES for 4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine is CCCCC1(CCCC)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCC)(CCCC)c4ccccc4-5)nc(-c4ccc5c(c4)C(CCCC)(CCCC)c4cc(C)ccc4-5)n3)cc21.
What is the InChIKey of 4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine?
The InChIKey is XCWNCYLAKCAAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H78N2/c1-8-14-36-66(37-15-9-2)57-26-22-20-24-51(57)54-33-29-48(43-60(54)66)63-46-64(49-30-34-55-52-25-21-23-27-58(52)67(38-16-10-3,39-17-11-4)61(55)44-49)70-65(69-63)50-31-35-56-53-32-28-47(7)42-59(53)68(40-18-12-5,41-19-13-6)62(56)45-50/h20-35,42-46H,8-19,36-41H2,1-7H3.
What are the key properties of 4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine?
4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine has a molecular weight of 923.39 g/mol, XLogP of 19.73, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(9,9-dibutylfluoren-2-yl)-2-(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine is sourced from PubChem (CID 58261712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).