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

C70H82N2 — CID 58261719

IUPAC2,4,6-tris(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine
SMILESCCCCC1(CCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCC)(CCCC)c4cc(C)ccc4-5)nc(-c4ccc5c(c4)C(CCCC)(CCCC)c4cc(C)ccc4-5)n3)cc21
InChIInChI=1S/C70H82N2/c1-10-16-34-68(35-17-11-2)59-40-47(7)22-28-53(59)56-31-25-50(43-62(56)68)65-46-66(51-26-32-57-54-29-23-48(8)41-60(54)69(36-18-12-3,37-19-13-4)63(57)44-51)72-67(71-65)52-27-33-58-55-30-24-49(9)42-61(55)70(38-20-14-5,39-21-15-6)64(58)45-52/h22-33,40-46H,10-21,34-39H2,1-9H3
InChIKeyGVIXBFLROWWDTH-UHFFFAOYSA-N
MW951.44 g/mol
LogP20.34
Rot. Bonds21

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

2,4,6-tris(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine (PubChem CID 58261719) has the molecular formula C70H82N2 and a molecular weight of 951.44 g/mol. Its IUPAC name is 2,4,6-tris(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine.

Molecular Properties

Compound Name2,4,6-tris(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine
PubChem CID58261719
Molecular FormulaC70H82N2
Molecular Weight951.44 g/mol
Exact Mass950.65
IUPAC Name2,4,6-tris(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine
SMILESCCCCC1(CCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCC)(CCCC)c4cc(C)ccc4-5)nc(-c4ccc5c(c4)C(CCCC)(CCCC)c4cc(C)ccc4-5)n3)cc21
InChIInChI=1S/C70H82N2/c1-10-16-34-68(35-17-11-2)59-40-47(7)22-28-53(59)56-31-25-50(43-62(56)68)65-46-66(51-26-32-57-54-29-23-48(8)41-60(54)69(36-18-12-3,37-19-13-4)63(57)44-51)72-67(71-65)52-27-33-58-55-30-24-49(9)42-61(55)70(38-20-14-5,39-21-15-6)64(58)45-52/h22-33,40-46H,10-21,34-39H2,1-9H3
InChIKeyGVIXBFLROWWDTH-UHFFFAOYSA-N
XLogP20.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.44
LogP ≤ 520.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine?
The IUPAC name of 2,4,6-tris(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine (CID 58261719) is 2,4,6-tris(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine.
What is the SMILES notation for 2,4,6-tris(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine?
The canonical SMILES for 2,4,6-tris(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine is CCCCC1(CCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(CCCC)(CCCC)c4cc(C)ccc4-5)nc(-c4ccc5c(c4)C(CCCC)(CCCC)c4cc(C)ccc4-5)n3)cc21.
What is the InChIKey of 2,4,6-tris(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine?
The InChIKey is GVIXBFLROWWDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H82N2/c1-10-16-34-68(35-17-11-2)59-40-47(7)22-28-53(59)56-31-25-50(43-62(56)68)65-46-66(51-26-32-57-54-29-23-48(8)41-60(54)69(36-18-12-3,37-19-13-4)63(57)44-51)72-67(71-65)52-27-33-58-55-30-24-49(9)42-61(55)70(38-20-14-5,39-21-15-6)64(58)45-52/h22-33,40-46H,10-21,34-39H2,1-9H3.
What are the key properties of 2,4,6-tris(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine?
2,4,6-tris(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine has a molecular weight of 951.44 g/mol, XLogP of 20.34, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(9,9-dibutyl-7-methylfluoren-2-yl)pyrimidine is sourced from PubChem (CID 58261719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).