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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Related Compounds

3-butan-2-yl-9-ethylcarbazole
CID 23520664
2-[4-[4-[5-(9-ethylcarbazol-3-yl)hexan-3-yl]phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 23522301
9-ethyl-4-[4-(5-phenylhexan-3-yl)phenyl]carbazole
CID 58569968
2-[4-[4-(5-carbazol-9-ylhexan-3-yl)phenyl]phenyl]-5-phenyl-1,3,4-oxadiazole;methane
CID 162059761
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
methane;9-(5-phenylhexan-3-yl)carbazole
CID 159846931
9-[4-[4-[7-carbazol-9-yl-5-[4-(4-carbazol-9-ylphenyl)phenyl]octan-3-yl]phenyl]phenyl]-3,6-dimethylcarbazole
CID 59742251
4-(2,6-diphenyloctan-4-yl)pyridine;methane
CID 157478380
1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene
CID 54004386
9-(4-butan-2-ylphenyl)pyrido[2,3-b]indole
CID 59344123
1-bromo-4-[1-[2-(4-butan-2-ylphenyl)propyl]-3-phenylpentyl]benzene
CID 154824840
N-[4-[4-[4-[5-(4-carbazol-9-ylphenyl)hexan-3-yl]-N-(3-methylphenyl)anilino]phenyl]phenyl]-3-methyl-N-phenylaniline
CID 59742237

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).