butan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole

C88H129N5 — CID 158846419

IUPACbutan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)c1ccccc1.CCC(CC(C)c1ccc2c3ccccc3n(CC)c2c1)c1ccccc1.CCC(CC(C)n1c2ccccc2c2ccccc21)c1ccccc1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1
InChIInChI=1S/C26H29N.C24H25N.C10H14.3C6H7N.10CH4/c1-4-20(21-11-7-6-8-12-21)17-19(3)22-15-16-24-23-13-9-10-14-25(23)27(5-2)26(24)18-22;1-3-19(20-11-5-4-6-12-20)17-18(2)25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25;1-3-9(2)10-7-5-4-6-8-10;3*1-6-4-2-3-5-7-6;;;;;;;;;;/h6-16,18-20H,4-5,17H2,1-3H3;4-16,18-19H,3,17H2,1-2H3;4-9H,3H2,1-2H3;3*2-5H,1H3;10*1H4
InChIKeyIYWVWLZGHMYREK-UHFFFAOYSA-N
MW1257.03 g/mol
LogP28.17
Rot. Bonds13

About butan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole

butan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole (PubChem CID 158846419) has the molecular formula C88H129N5 and a molecular weight of 1257.03 g/mol. Its IUPAC name is butan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole.

Molecular Properties

Compound Namebutan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole
PubChem CID158846419
Molecular FormulaC88H129N5
Molecular Weight1257.03 g/mol
Exact Mass1256.02
IUPAC Namebutan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)c1ccccc1.CCC(CC(C)c1ccc2c3ccccc3n(CC)c2c1)c1ccccc1.CCC(CC(C)n1c2ccccc2c2ccccc21)c1ccccc1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1
InChIInChI=1S/C26H29N.C24H25N.C10H14.3C6H7N.10CH4/c1-4-20(21-11-7-6-8-12-21)17-19(3)22-15-16-24-23-13-9-10-14-25(23)27(5-2)26(24)18-22;1-3-19(20-11-5-4-6-12-20)17-18(2)25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25;1-3-9(2)10-7-5-4-6-8-10;3*1-6-4-2-3-5-7-6;;;;;;;;;;/h6-16,18-20H,4-5,17H2,1-3H3;4-16,18-19H,3,17H2,1-2H3;4-9H,3H2,1-2H3;3*2-5H,1H3;10*1H4
InChIKeyIYWVWLZGHMYREK-UHFFFAOYSA-N
XLogP28.17
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.03
LogP ≤ 528.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole?
The IUPAC name of butan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole (CID 158846419) is butan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole.
What is the SMILES notation for butan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole?
The canonical SMILES for butan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole is C.C.C.C.C.C.C.C.C.C.CCC(C)c1ccccc1.CCC(CC(C)c1ccc2c3ccccc3n(CC)c2c1)c1ccccc1.CCC(CC(C)n1c2ccccc2c2ccccc21)c1ccccc1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.
What is the InChIKey of butan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole?
The InChIKey is IYWVWLZGHMYREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N.C24H25N.C10H14.3C6H7N.10CH4/c1-4-20(21-11-7-6-8-12-21)17-19(3)22-15-16-24-23-13-9-10-14-25(23)27(5-2)26(24)18-22;1-3-19(20-11-5-4-6-12-20)17-18(2)25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25;1-3-9(2)10-7-5-4-6-8-10;3*1-6-4-2-3-5-7-6;;;;;;;;;;/h6-16,18-20H,4-5,17H2,1-3H3;4-16,18-19H,3,17H2,1-2H3;4-9H,3H2,1-2H3;3*2-5H,1H3;10*1H4.
What are the key properties of butan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole?
butan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole has a molecular weight of 1257.03 g/mol, XLogP of 28.17, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;9-ethyl-2-(4-phenylhexan-2-yl)carbazole;methane;tris(2-methylpyridine);9-(4-phenylhexan-2-yl)carbazole is sourced from PubChem (CID 158846419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).