1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine)

C282H444N24 — CID 162020585

IUPAC1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine)
SMILESCC(C)(C)c1ccc(C(C)(C)C)c2ccccc12.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nn1.CC(C)(C)c1ccc2ccccc2c1C(C)(C)C.CC(C)(C)c1ccc2ccccc2c1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C.CC(C)(C)c1ccnnc1C(C)(C)C.CC(C)(C)c1ccnnc1C(C)(C)C.CC(C)(C)c1cnc(C(C)(C)C)cn1.CC(C)(C)c1cnc(C(C)(C)C)nc1.CC(C)(C)c1cnc(C(C)(C)C)nc1.CC(C)(C)c1nccnc1C(C)(C)C.CC(C)(C)c1nccnc1C(C)(C)C
InChIInChI=1S/3C18H24.2C14H22.8C13H21N.8C12H20N2/c1-17(2,3)15-11-12-16(18(4,5)6)14-10-8-7-9-13(14)15;2*1-17(2,3)15-12-11-13-9-7-8-10-14(13)16(15)18(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;2*1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;4*1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;2*1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-7-14-10(8-13-9)12(4,5)6;2*1-11(2,3)9-7-13-10(14-8-9)12(4,5)6;2*1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;2*1-11(2,3)9-7-8-13-14-10(9)12(4,5)6;1-11(2,3)9-7-8-10(14-13-9)12(4,5)6/h3*7-12H,1-6H3;2*7-10H,1-6H3;8*7-9H,1-6H3;8*7-8H,1-6H3
InChIKeyYURSYZIKWRJNQM-UHFFFAOYSA-N
MW4170.82 g/mol
LogP78.85
Rot. Bonds

About 1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine)

1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine) (PubChem CID 162020585) has the molecular formula C282H444N24 and a molecular weight of 4170.82 g/mol. Its IUPAC name is 1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine).

Molecular Properties

Compound Name1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine)
PubChem CID162020585
Molecular FormulaC282H444N24
Molecular Weight4170.82 g/mol
Exact Mass4167.55
IUPAC Name1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine)
SMILESCC(C)(C)c1ccc(C(C)(C)C)c2ccccc12.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nn1.CC(C)(C)c1ccc2ccccc2c1C(C)(C)C.CC(C)(C)c1ccc2ccccc2c1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C.CC(C)(C)c1ccnnc1C(C)(C)C.CC(C)(C)c1ccnnc1C(C)(C)C.CC(C)(C)c1cnc(C(C)(C)C)cn1.CC(C)(C)c1cnc(C(C)(C)C)nc1.CC(C)(C)c1cnc(C(C)(C)C)nc1.CC(C)(C)c1nccnc1C(C)(C)C.CC(C)(C)c1nccnc1C(C)(C)C
InChIInChI=1S/3C18H24.2C14H22.8C13H21N.8C12H20N2/c1-17(2,3)15-11-12-16(18(4,5)6)14-10-8-7-9-13(14)15;2*1-17(2,3)15-12-11-13-9-7-8-10-14(13)16(15)18(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;2*1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;4*1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;2*1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-7-14-10(8-13-9)12(4,5)6;2*1-11(2,3)9-7-13-10(14-8-9)12(4,5)6;2*1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;2*1-11(2,3)9-7-8-13-14-10(9)12(4,5)6;1-11(2,3)9-7-8-10(14-13-9)12(4,5)6/h3*7-12H,1-6H3;2*7-10H,1-6H3;8*7-9H,1-6H3;8*7-8H,1-6H3
InChIKeyYURSYZIKWRJNQM-UHFFFAOYSA-N
XLogP78.85
TPSA309.36 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms306
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004170.82
LogP ≤ 578.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine)?
The IUPAC name of 1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine) (CID 162020585) is 1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine).
What is the SMILES notation for 1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine)?
The canonical SMILES for 1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine) is CC(C)(C)c1ccc(C(C)(C)C)c2ccccc12.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nn1.CC(C)(C)c1ccc2ccccc2c1C(C)(C)C.CC(C)(C)c1ccc2ccccc2c1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C.CC(C)(C)c1ccnnc1C(C)(C)C.CC(C)(C)c1ccnnc1C(C)(C)C.CC(C)(C)c1cnc(C(C)(C)C)cn1.CC(C)(C)c1cnc(C(C)(C)C)nc1.CC(C)(C)c1cnc(C(C)(C)C)nc1.CC(C)(C)c1nccnc1C(C)(C)C.CC(C)(C)c1nccnc1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine)?
The InChIKey is YURSYZIKWRJNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H24.2C14H22.8C13H21N.8C12H20N2/c1-17(2,3)15-11-12-16(18(4,5)6)14-10-8-7-9-13(14)15;2*1-17(2,3)15-12-11-13-9-7-8-10-14(13)16(15)18(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;2*1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;4*1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;2*1-12(2,3)10-8-7-9-14-11(10)13(4,5)6;1-11(2,3)9-7-14-10(8-13-9)12(4,5)6;2*1-11(2,3)9-7-13-10(14-8-9)12(4,5)6;2*1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;2*1-11(2,3)9-7-8-13-14-10(9)12(4,5)6;1-11(2,3)9-7-8-10(14-13-9)12(4,5)6/h3*7-12H,1-6H3;2*7-10H,1-6H3;8*7-9H,1-6H3;8*7-8H,1-6H3.
What are the key properties of 1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine)?
1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine) has a molecular weight of 4170.82 g/mol, XLogP of 78.85, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylbenzene;1,4-ditert-butylbenzene;bis(1,2-ditert-butylnaphthalene);1,4-ditert-butylnaphthalene;bis(2,3-ditert-butylpyrazine);2,5-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);3,6-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);tetrakis(2,5-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(2,5-ditert-butylpyrimidine) is sourced from PubChem (CID 162020585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).