6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone

C58H60ClNO3S — CID 157231075

IUPAC6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone
SMILESCC(C)c1ccc(C(=O)c2ccccc2)s1.CC(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.CC(C)c1cccc(Oc2ccccc2)c1.COc1ccc2cc(C(C)C)ccc2c1
InChIInChI=1S/C15H14ClN.C15H16O.C14H14OS.C14H16O/c1-9(2)10-3-5-12-13-8-11(16)4-6-14(13)17-15(12)7-10;1-12(2)13-7-6-10-15(11-13)16-14-8-4-3-5-9-14;1-10(2)12-8-9-13(16-12)14(15)11-6-4-3-5-7-11;1-10(2)11-4-5-13-9-14(15-3)7-6-12(13)8-11/h3-9,17H,1-2H3;3-12H,1-2H3;3-10H,1-2H3;4-10H,1-3H3
InChIKeyAUCKKQNHJNCTFU-UHFFFAOYSA-N
MW886.64 g/mol
LogP17.77
Rot. Bonds9

About 6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone

6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone (PubChem CID 157231075) has the molecular formula C58H60ClNO3S and a molecular weight of 886.64 g/mol. Its IUPAC name is 6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone.

Molecular Properties

Compound Name6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone
PubChem CID157231075
Molecular FormulaC58H60ClNO3S
Molecular Weight886.64 g/mol
Exact Mass885.40
IUPAC Name6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone
SMILESCC(C)c1ccc(C(=O)c2ccccc2)s1.CC(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.CC(C)c1cccc(Oc2ccccc2)c1.COc1ccc2cc(C(C)C)ccc2c1
InChIInChI=1S/C15H14ClN.C15H16O.C14H14OS.C14H16O/c1-9(2)10-3-5-12-13-8-11(16)4-6-14(13)17-15(12)7-10;1-12(2)13-7-6-10-15(11-13)16-14-8-4-3-5-9-14;1-10(2)12-8-9-13(16-12)14(15)11-6-4-3-5-7-11;1-10(2)11-4-5-13-9-14(15-3)7-6-12(13)8-11/h3-9,17H,1-2H3;3-12H,1-2H3;3-10H,1-2H3;4-10H,1-3H3
InChIKeyAUCKKQNHJNCTFU-UHFFFAOYSA-N
XLogP17.77
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.64
LogP ≤ 517.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone?
The IUPAC name of 6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone (CID 157231075) is 6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone.
What is the SMILES notation for 6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone?
The canonical SMILES for 6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone is CC(C)c1ccc(C(=O)c2ccccc2)s1.CC(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.CC(C)c1cccc(Oc2ccccc2)c1.COc1ccc2cc(C(C)C)ccc2c1.
What is the InChIKey of 6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone?
The InChIKey is AUCKKQNHJNCTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN.C15H16O.C14H14OS.C14H16O/c1-9(2)10-3-5-12-13-8-11(16)4-6-14(13)17-15(12)7-10;1-12(2)13-7-6-10-15(11-13)16-14-8-4-3-5-9-14;1-10(2)12-8-9-13(16-12)14(15)11-6-4-3-5-7-11;1-10(2)11-4-5-13-9-14(15-3)7-6-12(13)8-11/h3-9,17H,1-2H3;3-12H,1-2H3;3-10H,1-2H3;4-10H,1-3H3.
What are the key properties of 6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone?
6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone has a molecular weight of 886.64 g/mol, XLogP of 17.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-propan-2-yl-9H-carbazole;2-methoxy-6-propan-2-ylnaphthalene;1-phenoxy-3-propan-2-ylbenzene;phenyl-(5-propan-2-ylthiophen-2-yl)methanone is sourced from PubChem (CID 157231075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).